CID 767146

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

Structural Information

Molecular Formula
C13H13NO3
SMILES
CC1=CC=C(N1C2=C(C=C(C=C2)O)C(=O)O)C
InChI
InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)12-6-5-10(15)7-11(12)13(16)17/h3-7,15H,1-2H3,(H,16,17)
InChIKey
BTNJQFIFTBDRAH-UHFFFAOYSA-N
Compound name
2-(2,5-dimethylpyrrol-1-yl)-5-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

8
Patents

231.08954 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 149.6
[M+Na]+ 254.07876 159.2
[M-H]- 230.08226 153.7
[M+NH4]+ 249.12336 167.2
[M+K]+ 270.05270 155.5
[M+H-H2O]+ 214.08680 143.3
[M+HCOO]- 276.08774 170.7
[M+CH3COO]- 290.10339 187.4
[M+Na-2H]- 252.06421 150.9
[M]+ 231.08899 150.5
[M]- 231.09009 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

literature stripe

Patent stripe

patents stripe