CID 28952896

3-[(2-formyl-1h-pyrrol-1-yl)methyl]benzoic acid

Structural Information

Molecular Formula
C13H11NO3
SMILES
C1=CC(=CC(=C1)C(=O)O)CN2C=CC=C2C=O
InChI
InChI=1S/C13H11NO3/c15-9-12-5-2-6-14(12)8-10-3-1-4-11(7-10)13(16)17/h1-7,9H,8H2,(H,16,17)
InChIKey
IAISJSKPMHDWBN-UHFFFAOYSA-N
Compound name
3-[(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 150.7
[M+Na]+ 252.06312 163.1
[M+NH4]+ 247.10772 157.6
[M+K]+ 268.03706 159.1
[M-H]- 228.06662 152.4
[M+Na-2H]- 250.04857 157.3
[M]+ 229.07335 152.7
[M]- 229.07445 152.7
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.