PubChemLite - Gh35 (C21H16Cl2F4N6O2)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N1CCN(CC1)C2=NC=NC3=C2C=C(N(C3=O)C4=C(C(=CC(=C4F)Cl)Cl)N)C(F)(F)F

InChI

InChI=1S/C21H16Cl2F4N6O2/c1-2-14(34)31-3-5-32(6-4-31)19-10-7-13(21(25,26)27)33(20(35)17(10)29-9-30-19)18-15(24)11(22)8-12(23)16(18)28/h2,7-9H,1,3-6,28H2

InChIKey

GECWMXZPEMNXEO-UHFFFAOYSA-N

Compound name

7-(2-amino-3,5-dichloro-6-fluorophenyl)-4-(4-prop-2-enoylpiperazin-1-yl)-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-8-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]+	531.07208	222.2
[M+Na]+	553.05402	234.0
[M-H]-	529.05752	220.6
[M+NH4]+	548.09862	223.4
[M+K]+	569.02796	223.5
[M+H-H2O]+	513.06206	206.9
[M+HCOO]-	575.06300	218.6
[M+CH3COO]-	589.07865	246.2
[M+Na-2H]-	551.03947	218.6
[M]+	530.06425	219.2
[M]-	530.06535	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.07208

222.2

[M+Na]+

553.05402

234.0

[M-H]-

529.05752

220.6

[M+NH4]+

548.09862

223.4

[M+K]+

569.02796

223.5

[M+H-H2O]+

513.06206

206.9

[M+HCOO]-

575.06300

218.6

[M+CH3COO]-

589.07865

246.2

[M+Na-2H]-

551.03947

218.6

[M]+

530.06425

219.2

[M]-

530.06535

219.2

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

Gh35

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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