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

9
Patents

215.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.101916 146.3
[M+Na]+ 238.083858 155.6
[M-H]- 214.087364 151.4
[M+NH4]+ 233.128463 165.1
[M+K]+ 254.057798 152.2
[M+H-H2O]+ 198.091900 139.7
[M+HCOO]- 260.092841 168.7
[M+CH3COO]- 274.108491 186.5
[M+Na-2H]- 236.069306 148.7
[M]+ 215.09409142 147.3
[M]- 215.09518858 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