CID 668744

4-(2,5-dimethyl-1h-pyrrol-1-yl)-2-hydroxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

9
References

273
Patents

231.08954 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.096816 149.6
[M+Na]+ 254.078758 159.2
[M-H]- 230.082264 153.7
[M+NH4]+ 249.123363 167.2
[M+K]+ 270.052698 155.5
[M+H-H2O]+ 214.086800 143.3
[M+HCOO]- 276.087741 170.7
[M+CH3COO]- 290.103391 187.4
[M+Na-2H]- 252.064206 150.9
[M]+ 231.08899142 150.5
[M]- 231.09008858 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

No patent data available for this compound.