CID 292956

2-(2,5-dimethylpyrrol-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

10
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

No literature data available for this compound.

Patent stripe

patents stripe