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]+ 263.102646 160.1
[M+Na]+ 285.084588 167.6
[M-H]- 261.088094 160.2
[M+NH4]+ 280.129193 174.1
[M+K]+ 301.058528 165.0
[M+H-H2O]+ 245.092630 146.2
[M+HCOO]- 307.093571 176.2
[M+CH3COO]- 321.109221 204.8
[M+Na-2H]- 283.070036 159.2
[M]+ 262.09482142 157.2
[M]- 262.09591858 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.