57630-96-3 (C24H22F3N5O3)

Structural Information

Molecular Formula

SMILES

C1CCN(C1)C(=O)C2=CC=C(C=C2)NC3=NC(=NC(=C3)CC(=O)NO)C4=CC(=CC=C4)C(F)(F)F

InChI

InChI=1S/C24H22F3N5O3/c25-24(26,27)17-5-3-4-16(12-17)22-29-19(14-21(33)31-35)13-20(30-22)28-18-8-6-15(7-9-18)23(34)32-10-1-2-11-32/h3-9,12-13,35H,1-2,10-11,14H2,(H,31,33)(H,28,29,30)

InChIKey

YHEIXLXTRTWING-UHFFFAOYSA-N

Compound name

N-hydroxy-2-[6-[4-(pyrrolidine-1-carbonyl)anilino]-2-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]acetamide

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]+	486.174756	210.2
[M+Na]+	508.156698	214.0
[M-H]-	484.160204	213.9
[M+NH4]+	503.201303	212.9
[M+K]+	524.130638	207.3
[M+H-H2O]+	468.164740	195.8
[M+HCOO]-	530.165681	222.2
[M+CH3COO]-	544.181331	237.8
[M+Na-2H]-	506.142146	209.1
[M]+	485.16693142	203.3
[M]-	485.16802858	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.174756

210.2

[M+Na]+

508.156698

214.0

[M-H]-

484.160204

213.9

[M+NH4]+

503.201303

212.9

[M+K]+

524.130638

207.3

[M+H-H2O]+

468.164740

195.8

[M+HCOO]-

530.165681

222.2

[M+CH3COO]-

544.181331

237.8

[M+Na-2H]-

506.142146

209.1

[M]+

485.16693142

203.3

[M]-

485.16802858

203.3

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

57630-96-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe