CID 374012

Nsc651086

Structural Information

Molecular Formula
C16H17N3O4
SMILES
CC1=C(C(=O)C2=C(C1=O)N3CCCC(C3=N2)OC(=O)C)N4CC4
InChI
InChI=1S/C16H17N3O4/c1-8-12(18-6-7-18)15(22)11-13(14(8)21)19-5-3-4-10(16(19)17-11)23-9(2)20/h10H,3-7H2,1-2H3
InChIKey
DQBAFHSEZZMUNI-UHFFFAOYSA-N
Compound name
[7-(aziridin-1-yl)-8-methyl-6,9-dioxo-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

315.12192 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12920 184.2
[M+Na]+ 338.11114 195.4
[M-H]- 314.11464 189.2
[M+NH4]+ 333.15574 194.0
[M+K]+ 354.08508 189.0
[M+H-H2O]+ 298.11918 176.1
[M+HCOO]- 360.12012 198.3
[M+CH3COO]- 374.13577 210.9
[M+Na-2H]- 336.09659 182.8
[M]+ 315.12137 188.0
[M]- 315.12247 188.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.