CID 776834

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

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC1=CC=C(N1C2=CC=CC(=C2C)C(=O)O)C
InChI
InChI=1S/C14H15NO2/c1-9-7-8-10(2)15(9)13-6-4-5-12(11(13)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKey
KUCNTTWMSZKVRI-UHFFFAOYSA-N
Compound name
3-(2,5-dimethylpyrrol-1-yl)-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
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 152.3
[M+Na]+ 252.09950 165.7
[M+NH4]+ 247.14410 159.9
[M+K]+ 268.07344 161.4
[M-H]- 228.10300 154.9
[M+Na-2H]- 250.08495 158.8
[M]+ 229.10973 154.9
[M]- 229.11083 154.9
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