CID 736537

3-(1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C11H9NO2
SMILES
C1=CN(C=C1)C2=CC=CC(=C2)C(=O)O
InChI
InChI=1S/C11H9NO2/c13-11(14)9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,(H,13,14)
InChIKey
PODFNQCZFHLJPH-UHFFFAOYSA-N
Compound name
3-pyrrol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

93
Patents

187.06332 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 138.0
[M+Na]+ 210.05254 146.3
[M-H]- 186.05604 142.6
[M+NH4]+ 205.09714 157.3
[M+K]+ 226.02648 143.3
[M+H-H2O]+ 170.06058 131.2
[M+HCOO]- 232.06152 161.1
[M+CH3COO]- 246.07717 178.1
[M+Na-2H]- 208.03799 142.8
[M]+ 187.06277 137.4
[M]- 187.06387 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe