PubChemLite - 2137896-99-0 (C24H22F2N4O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1N2C(=C(N=N2)C(=O)O)C(F)F)C(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35

InChI

InChI=1S/C24H22F2N4O4/c25-22(26)21-20(23(31)32)27-28-30(21)14-9-11-29(12-10-14)24(33)34-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,14,19,22H,9-13H2,(H,31,32)

InChIKey

QCKPGIASDFLXPN-UHFFFAOYSA-N

Compound name

5-(difluoromethyl)-1-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]triazole-4-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]+	469.16820	208.3
[M+Na]+	491.15014	213.6
[M-H]-	467.15364	211.0
[M+NH4]+	486.19474	214.8
[M+K]+	507.12408	207.7
[M+H-H2O]+	451.15818	196.0
[M+HCOO]-	513.15912	216.2
[M+CH3COO]-	527.17477	214.0
[M+Na-2H]-	489.13559	202.2
[M]+	468.16037	205.6
[M]-	468.16147	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.16820

208.3

[M+Na]+

491.15014

213.6

[M-H]-

467.15364

211.0

[M+NH4]+

486.19474

214.8

[M+K]+

507.12408

207.7

[M+H-H2O]+

451.15818

196.0

[M+HCOO]-

513.15912

216.2

[M+CH3COO]-

527.17477

214.0

[M+Na-2H]-

489.13559

202.2

[M]+

468.16037

205.6

[M]-

468.16147

205.6

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

2137896-99-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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