CID 510800

1h-pyrrole-2-butanoic acid, 1-(3-cyanopropyl)-a,g-dioxo-

Structural Information

Molecular Formula
C12H12N2O4
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CCCC#N
InChI
InChI=1S/C12H12N2O4/c13-5-1-2-6-14-7-3-4-9(14)10(15)8-11(16)12(17)18/h3-4,7H,1-2,6,8H2,(H,17,18)
InChIKey
GLFAEDZYUSDJLL-UHFFFAOYSA-N
Compound name
4-[1-(3-cyanopropyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.07971 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08699 156.1
[M+Na]+ 271.06893 164.1
[M-H]- 247.07243 156.4
[M+NH4]+ 266.11353 170.7
[M+K]+ 287.04287 161.7
[M+H-H2O]+ 231.07697 142.4
[M+HCOO]- 293.07791 172.6
[M+CH3COO]- 307.09356 202.2
[M+Na-2H]- 269.05438 155.7
[M]+ 248.07916 152.9
[M]- 248.08026 152.9
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.