CID 1090391

4-(2-formyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H9NO3
SMILES
C1=CN(C(=C1)C=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H9NO3/c14-8-11-2-1-7-13(11)10-5-3-9(4-6-10)12(15)16/h1-8H,(H,15,16)
InChIKey
GUXYMXAQOPCVLS-UHFFFAOYSA-N
Compound name
4-(2-formylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

215.05824 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.06552 146.2
[M+Na]+ 238.04746 158.8
[M+NH4]+ 233.09206 153.3
[M+K]+ 254.02140 155.0
[M-H]- 214.05096 148.0
[M+Na-2H]- 236.03291 153.1
[M]+ 215.05769 148.3
[M]- 215.05879 148.3
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

patents stripe