PubChemLite - 1211565-08-0 (C22H26F3N3O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)[C@@H]2CCCC[C@H]2NC3=C(C(=O)C3=O)NC4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m1/s1

InChIKey

JRSCPJJNZMRAQS-IAGOWNOFSA-N

Compound name

3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione

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]+	422.20500	199.7
[M+Na]+	444.18694	202.0
[M-H]-	420.19044	205.1
[M+NH4]+	439.23154	200.7
[M+K]+	460.16088	199.2
[M+H-H2O]+	404.19498	180.4
[M+HCOO]-	466.19592	211.4
[M+CH3COO]-	480.21157	232.6
[M+Na-2H]-	442.17239	197.7
[M]+	421.19717	197.7
[M]-	421.19827	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.20500

199.7

[M+Na]+

444.18694

202.0

[M-H]-

420.19044

205.1

[M+NH4]+

439.23154

200.7

[M+K]+

460.16088

199.2

[M+H-H2O]+

404.19498

180.4

[M+HCOO]-

466.19592

211.4

[M+CH3COO]-

480.21157

232.6

[M+Na-2H]-

442.17239

197.7

[M]+

421.19717

197.7

[M]-

421.19827

197.7

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

1211565-08-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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