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

literature stripe

Patent stripe

patents stripe