CID 28952898

1083350-94-0

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CN(C(=C1)C=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C13H11NO3/c15-9-12-2-1-7-14(12)8-10-3-5-11(6-4-10)13(16)17/h1-7,9H,8H2,(H,16,17)
InChIKey
GQFFZQUJRBAKOK-UHFFFAOYSA-N
Compound name
4-[(2-formylpyrrol-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0739 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08118 148.9
[M+Na]+ 252.06312 157.3
[M-H]- 228.06662 153.5
[M+NH4]+ 247.10772 166.5
[M+K]+ 268.03706 153.8
[M+H-H2O]+ 212.07116 141.7
[M+HCOO]- 274.07210 171.6
[M+CH3COO]- 288.08775 186.5
[M+Na-2H]- 250.04857 151.9
[M]+ 229.07335 150.1
[M]- 229.07445 150.1
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.