CID 374008

Nsc651082

Structural Information

Molecular Formula
C16H17N3O5
SMILES
CCC(=O)OC1CCN2C1=NC3=C2C(=O)C(=C(C3=O)NC(=O)C)C
InChI
InChI=1S/C16H17N3O5/c1-4-10(21)24-9-5-6-19-13-12(18-16(9)19)15(23)11(17-8(3)20)7(2)14(13)22/h9H,4-6H2,1-3H3,(H,17,20)
InChIKey
IICCKIWFUIOTEJ-UHFFFAOYSA-N
Compound name
(6-acetamido-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

0
Patents

331.11682 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12410 174.6
[M+Na]+ 354.10604 183.6
[M-H]- 330.10954 178.4
[M+NH4]+ 349.15064 191.6
[M+K]+ 370.07998 181.0
[M+H-H2O]+ 314.11408 168.7
[M+HCOO]- 376.11502 193.0
[M+CH3COO]- 390.13067 213.9
[M+Na-2H]- 352.09149 172.9
[M]+ 331.11627 178.9
[M]- 331.11737 178.9
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.