PubChemLite - 717906-29-1 (C22H21F3N6O3S)

Structural Information

Molecular Formula

SMILES

CN(C1=CC=CC=C1CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C

InChI

InChI=1S/C22H21F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,12H,10-11H2,1-2H3,(H,29,32)(H2,26,27,28,30)

InChIKey

POJZIZBONPAWIV-UHFFFAOYSA-N

Compound name

N-methyl-N-[2-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]methanesulfonamide

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]+	507.14208	213.5
[M+Na]+	529.12402	220.5
[M-H]-	505.12752	216.9
[M+NH4]+	524.16862	218.1
[M+K]+	545.09796	213.7
[M+H-H2O]+	489.13206	201.4
[M+HCOO]-	551.13300	223.4
[M+CH3COO]-	565.14865	245.6
[M+Na-2H]-	527.10947	216.6
[M]+	506.13425	212.3
[M]-	506.13535	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.14208

213.5

[M+Na]+

529.12402

220.5

[M-H]-

505.12752

216.9

[M+NH4]+

524.16862

218.1

[M+K]+

545.09796

213.7

[M+H-H2O]+

489.13206

201.4

[M+HCOO]-

551.13300

223.4

[M+CH3COO]-

565.14865

245.6

[M+Na-2H]-

527.10947

216.6

[M]+

506.13425

212.3

[M]-

506.13535

212.3

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

717906-29-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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