PubChemLite - 635324-72-0 (C21H13F4N5O)

Structural Information

Molecular Formula

SMILES

CN1C2=NC(=C3C(=C2C=N1)NN(C3=O)C4=CC=C(C=C4)F)C5=CC(=CC=C5)C(F)(F)F

InChI

InChI=1S/C21H13F4N5O/c1-29-19-15(10-26-29)18-16(20(31)30(28-18)14-7-5-13(22)6-8-14)17(27-19)11-3-2-4-12(9-11)21(23,24)25/h2-10,28H,1H3

InChIKey

WQKVVTLTCHDAST-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-10-methyl-7-[3-(trifluoromethyl)phenyl]-3,4,8,10,11-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-5-one

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]+	428.11290	201.0
[M+Na]+	450.09484	216.5
[M-H]-	426.09834	203.2
[M+NH4]+	445.13944	209.6
[M+K]+	466.06878	205.8
[M+H-H2O]+	410.10288	187.5
[M+HCOO]-	472.10382	213.9
[M+CH3COO]-	486.11947	209.9
[M+Na-2H]-	448.08029	201.4
[M]+	427.10507	201.7
[M]-	427.10617	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.11290

201.0

[M+Na]+

450.09484

216.5

[M-H]-

426.09834

203.2

[M+NH4]+

445.13944

209.6

[M+K]+

466.06878

205.8

[M+H-H2O]+

410.10288

187.5

[M+HCOO]-

472.10382

213.9

[M+CH3COO]-

486.11947

209.9

[M+Na-2H]-

448.08029

201.4

[M]+

427.10507

201.7

[M]-

427.10617

201.7

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

635324-72-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe