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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.