PubChemLite - Schembl12865247 (C18H17Cl2N5O4)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=NC4=CC(=C(C=C4N3)Cl)Cl)C

InChI

InChI=1S/C18H17Cl2N5O4/c1-18(2)17-24-13(14(26)16(28)25(17)3-4-29-18)15(27)21-7-12-22-10-5-8(19)9(20)6-11(10)23-12/h5-6,26H,3-4,7H2,1-2H3,(H,21,27)(H,22,23)

InChIKey

BISJEHAWGJIGJT-UHFFFAOYSA-N

Compound name

N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	438.07305	196.1
[M+Na]+	460.05499	208.5
[M-H]-	436.05849	198.4
[M+NH4]+	455.09959	205.0
[M+K]+	476.02893	202.1
[M+H-H2O]+	420.06303	187.5
[M+HCOO]-	482.06397	199.9
[M+CH3COO]-	496.07962	204.5
[M+Na-2H]-	458.04044	198.4
[M]+	437.06522	201.9
[M]-	437.06632	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.07305

196.1

[M+Na]+

460.05499

208.5

[M-H]-

436.05849

198.4

[M+NH4]+

455.09959

205.0

[M+K]+

476.02893

202.1

[M+H-H2O]+

420.06303

187.5

[M+HCOO]-

482.06397

199.9

[M+CH3COO]-

496.07962

204.5

[M+Na-2H]-

458.04044

198.4

[M]+

437.06522

201.9

[M]-

437.06632

201.9

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

Schembl12865247

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe