CID 776836

3-(2,5-dimethyl-1h-pyrrol-1-yl)-4-methylbenzoic acid

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC1=C(C=C(C=C1)C(=O)O)N2C(=CC=C2C)C
InChI
InChI=1S/C14H15NO2/c1-9-4-7-12(14(16)17)8-13(9)15-10(2)5-6-11(15)3/h4-8H,1-3H3,(H,16,17)
InChIKey
ALKSDHRUSDCLSX-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)-4-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

229.11028 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.11756 150.4
[M+Na]+ 252.09950 160.1
[M-H]- 228.10300 155.6
[M+NH4]+ 247.14410 168.9
[M+K]+ 268.07344 156.5
[M+H-H2O]+ 212.10754 143.8
[M+HCOO]- 274.10848 172.4
[M+CH3COO]- 288.12413 190.7
[M+Na-2H]- 250.08495 151.6
[M]+ 229.10973 152.1
[M]- 229.11083 152.1
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