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]+ 249.086986 156.1
[M+Na]+ 271.068928 164.1
[M-H]- 247.072434 156.4
[M+NH4]+ 266.113533 170.7
[M+K]+ 287.042868 161.7
[M+H-H2O]+ 231.076970 142.4
[M+HCOO]- 293.077911 172.6
[M+CH3COO]- 307.093561 202.2
[M+Na-2H]- 269.054376 155.7
[M]+ 248.07916142 152.9
[M]- 248.08025858 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.