CID 292956

2-(2,5-dimethyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=CC=C(N1C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C13H13NO2/c1-9-7-8-10(2)14(9)12-6-4-3-5-11(12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey
ZLYUUANOICYAAL-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

215.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 148.0
[M+Na]+ 238.08386 161.2
[M+NH4]+ 233.12846 155.8
[M+K]+ 254.05780 156.9
[M-H]- 214.08736 150.5
[M+Na-2H]- 236.06931 154.9
[M]+ 215.09409 150.5
[M]- 215.09519 150.5
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