CID 213329

3-(2,5-dimethyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C
InChI
InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey
NJPUZFUOUGTNOV-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

43
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 146.3
[M+Na]+ 238.08386 155.6
[M-H]- 214.08736 151.4
[M+NH4]+ 233.12846 165.1
[M+K]+ 254.05780 152.2
[M+H-H2O]+ 198.09190 139.7
[M+HCOO]- 260.09284 168.7
[M+CH3COO]- 274.10849 186.5
[M+Na-2H]- 236.06931 148.7
[M]+ 215.09409 147.3
[M]- 215.09519 147.3
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