CID 374006

Nsc651080

Structural Information

Molecular Formula
C15H14ClN3O4
SMILES
CC1=C(C(=O)C2=C(C1=O)N3CCC(C3=N2)OC(=O)CCl)N4CC4
InChI
InChI=1S/C15H14ClN3O4/c1-7-11(18-4-5-18)14(22)10-12(13(7)21)19-3-2-8(15(19)17-10)23-9(20)6-16/h8H,2-6H2,1H3
InChIKey
PNJHXCRCPJOGIV-UHFFFAOYSA-N
Compound name
[6-(aziridin-1-yl)-7-methyl-5,8-dioxo-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl] 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.0673 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.07458 183.9
[M+Na]+ 358.05652 196.5
[M-H]- 334.06002 189.2
[M+NH4]+ 353.10112 195.4
[M+K]+ 374.03046 188.9
[M+H-H2O]+ 318.06456 177.3
[M+HCOO]- 380.06550 195.7
[M+CH3COO]- 394.08115 211.0
[M+Na-2H]- 356.04197 180.9
[M]+ 335.06675 191.1
[M]- 335.06785 191.1
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

No patent data available for this compound.