CID 374005

Nsc651079

Structural Information

Molecular Formula
C16H17N3O4
SMILES
CCC(=O)OC1CCN2C1=NC3=C2C(=O)C(=C(C3=O)N4CC4)C
InChI
InChI=1S/C16H17N3O4/c1-3-10(20)23-9-4-5-19-13-11(17-16(9)19)15(22)12(18-6-7-18)8(2)14(13)21/h9H,3-7H2,1-2H3
InChIKey
NPSQJYCWTMTMAH-UHFFFAOYSA-N
Compound name
[6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

315.12192 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.12920 182.4
[M+Na]+ 338.11114 194.3
[M-H]- 314.11464 188.1
[M+NH4]+ 333.15574 194.1
[M+K]+ 354.08508 187.8
[M+H-H2O]+ 298.11918 175.7
[M+HCOO]- 360.12012 198.6
[M+CH3COO]- 374.13577 210.4
[M+Na-2H]- 336.09659 179.6
[M]+ 315.12137 188.4
[M]- 315.12247 188.4
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