CID 29564092

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.