PubChemLite - 1023650-66-9 (C24H22ClN3O2)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)[C@H]2[C@H]3CCC4=C(C3=NN2C5=CC(=C(C=C5)C#N)Cl)C=CC(=C4)C(=O)O

InChI

InChI=1S/C24H22ClN3O2/c25-21-12-18(8-5-17(21)13-26)28-23(14-3-1-2-4-14)20-10-6-15-11-16(24(29)30)7-9-19(15)22(20)27-28/h5,7-9,11-12,14,20,23H,1-4,6,10H2,(H,29,30)/t20-,23-/m0/s1

InChIKey

XNULRSOGWPFPBL-REWPJTCUSA-N

Compound name

(3S,3aR)-2-(3-chloro-4-cyanophenyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic 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]+	420.14733	204.5
[M+Na]+	442.12927	214.9
[M-H]-	418.13277	209.2
[M+NH4]+	437.17387	215.7
[M+K]+	458.10321	202.0
[M+H-H2O]+	402.13731	189.1
[M+HCOO]-	464.13825	210.1
[M+CH3COO]-	478.15390	210.8
[M+Na-2H]-	440.11472	198.9
[M]+	419.13950	197.8
[M]-	419.14060	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.14733

204.5

[M+Na]+

442.12927

214.9

[M-H]-

418.13277

209.2

[M+NH4]+

437.17387

215.7

[M+K]+

458.10321

202.0

[M+H-H2O]+

402.13731

189.1

[M+HCOO]-

464.13825

210.1

[M+CH3COO]-

478.15390

210.8

[M+Na-2H]-

440.11472

198.9

[M]+

419.13950

197.8

[M]-

419.14060

197.8

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

1023650-66-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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