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]+ 332.124096 174.6
[M+Na]+ 354.106038 183.6
[M-H]- 330.109544 178.4
[M+NH4]+ 349.150643 191.6
[M+K]+ 370.079978 181.0
[M+H-H2O]+ 314.114080 168.7
[M+HCOO]- 376.115021 193.0
[M+CH3COO]- 390.130671 213.9
[M+Na-2H]- 352.091486 172.9
[M]+ 331.11627142 178.9
[M]- 331.11736858 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.