CID 510801

Bdbm50174485

Structural Information

Molecular Formula
C13H14N2O4
SMILES
C1=CN(C(=C1)C(=O)CC(=O)C(=O)O)CCCCC#N
InChI
InChI=1S/C13H14N2O4/c14-6-2-1-3-7-15-8-4-5-10(15)11(16)9-12(17)13(18)19/h4-5,8H,1-3,7,9H2,(H,18,19)
InChIKey
PAKAHTGBPCOJSO-UHFFFAOYSA-N
Compound name
4-[1-(4-cyanobutyl)pyrrol-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 160.1
[M+Na]+ 285.08459 167.6
[M-H]- 261.08809 160.2
[M+NH4]+ 280.12919 174.1
[M+K]+ 301.05853 165.0
[M+H-H2O]+ 245.09263 146.2
[M+HCOO]- 307.09357 176.2
[M+CH3COO]- 321.10922 204.8
[M+Na-2H]- 283.07004 159.2
[M]+ 262.09482 157.2
[M]- 262.09592 157.2
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.