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

15
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 144.2
[M+Na]+ 238.04746 153.1
[M-H]- 214.05096 149.0
[M+NH4]+ 233.09206 162.4
[M+K]+ 254.02140 149.8
[M+H-H2O]+ 198.05550 137.3
[M+HCOO]- 260.05644 167.3
[M+CH3COO]- 274.07209 183.5
[M+Na-2H]- 236.03291 147.8
[M]+ 215.05769 145.1
[M]- 215.05879 145.1
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

patents stripe