CID 389494

Nsc685717

Structural Information

Molecular Formula
C15H16N4O5
SMILES
CC1=CC2=C(C(=C1NC(=O)C)[N+](=O)[O-])N=C3N2CCC3OC(=O)C
InChI
InChI=1S/C15H16N4O5/c1-7-6-10-13(14(19(22)23)12(7)16-8(2)20)17-15-11(24-9(3)21)4-5-18(10)15/h6,11H,4-5H2,1-3H3,(H,16,20)
InChIKey
QWSDMCYOYUSIHQ-UHFFFAOYSA-N
Compound name
(6-acetamido-7-methyl-5-nitro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-3-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.11206 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11934 173.1
[M+Na]+ 355.10128 180.9
[M-H]- 331.10478 177.5
[M+NH4]+ 350.14588 188.9
[M+K]+ 371.07522 174.7
[M+H-H2O]+ 315.10932 170.9
[M+HCOO]- 377.11026 194.9
[M+CH3COO]- 391.12591 206.8
[M+Na-2H]- 353.08673 177.0
[M]+ 332.11151 176.1
[M]- 332.11261 176.1
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.