PubChemLite - 4-(6-{[(4-methylcyclohexyl)amino]methyl}-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid (C25H27N3O2)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)NCC2=CC3=C(C=C2)C4=C(C3)C(=NN4)C5=CC=C(C=C5)C(=O)O

InChI

InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)

InChIKey

MEDLHZCDTXWLOC-UHFFFAOYSA-N

Compound name

4-[6-[[(4-methylcyclohexyl)amino]methyl]-1,4-dihydroindeno[1,2-c]pyrazol-3-yl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	402.21761	196.2
[M+Na]+	424.19955	200.8
[M-H]-	400.20305	202.4
[M+NH4]+	419.24415	207.8
[M+K]+	440.17349	193.1
[M+H-H2O]+	384.20759	187.0
[M+HCOO]-	446.20853	209.7
[M+CH3COO]-	460.22418	203.6
[M+Na-2H]-	422.18500	193.2
[M]+	401.20978	191.7
[M]-	401.21088	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

402.21761

196.2

[M+Na]+

424.19955

200.8

[M-H]-

400.20305

202.4

[M+NH4]+

419.24415

207.8

[M+K]+

440.17349

193.1

[M+H-H2O]+

384.20759

187.0

[M+HCOO]-

446.20853

209.7

[M+CH3COO]-

460.22418

203.6

[M+Na-2H]-

422.18500

193.2

[M]+

401.20978

191.7

[M]-

401.21088

191.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-(6-{[(4-methylcyclohexyl)amino]methyl}-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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