PubChemLite - Schembl12982958 (C24H27ClFN5O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)CNC(=O)NC2=CC(=C(C=C2)N3CC(C3)O)F)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C24H27ClFN5O2/c1-24(2,3)22-11-18(31(29-22)17-6-4-5-15(25)9-17)12-27-23(33)28-16-7-8-21(20(26)10-16)30-13-19(32)14-30/h4-11,19,32H,12-14H2,1-3H3,(H2,27,28,33)

InChIKey

BLMVABKWVMAQJO-UHFFFAOYSA-N

Compound name

1-[[5-tert-butyl-2-(3-chlorophenyl)pyrazol-3-yl]methyl]-3-[3-fluoro-4-(3-hydroxyazetidin-1-yl)phenyl]urea

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]+	472.19100	216.2
[M+Na]+	494.17294	221.3
[M-H]-	470.17644	222.3
[M+NH4]+	489.21754	215.5
[M+K]+	510.14688	217.2
[M+H-H2O]+	454.18098	198.6
[M+HCOO]-	516.18192	226.0
[M+CH3COO]-	530.19757	239.1
[M+Na-2H]-	492.15839	213.1
[M]+	471.18317	224.9
[M]-	471.18427	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.19100

216.2

[M+Na]+

494.17294

221.3

[M-H]-

470.17644

222.3

[M+NH4]+

489.21754

215.5

[M+K]+

510.14688

217.2

[M+H-H2O]+

454.18098

198.6

[M+HCOO]-

516.18192

226.0

[M+CH3COO]-

530.19757

239.1

[M+Na-2H]-

492.15839

213.1

[M]+

471.18317

224.9

[M]-

471.18427

224.9

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

Schembl12982958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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