CID 83636552

3-(1h-pyrrol-2-yl)benzoic acid

Structural Information

Molecular Formula
C11H9NO2
SMILES
C1=CC(=CC(=C1)C(=O)O)C2=CC=CN2
InChI
InChI=1S/C11H9NO2/c13-11(14)9-4-1-3-8(7-9)10-5-2-6-12-10/h1-7,12H,(H,13,14)
InChIKey
LLVNRLHZSZPIJD-UHFFFAOYSA-N
Compound name
3-(1H-pyrrol-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

187.06332 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.07060 138.6
[M+Na]+ 210.05254 146.4
[M-H]- 186.05604 141.8
[M+NH4]+ 205.09714 157.1
[M+K]+ 226.02648 142.5
[M+H-H2O]+ 170.06058 132.0
[M+HCOO]- 232.06152 160.1
[M+CH3COO]- 246.07717 175.6
[M+Na-2H]- 208.03799 142.9
[M]+ 187.06277 136.1
[M]- 187.06387 136.1
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