CID 292958

500728-34-7

Structural Information

Molecular Formula
C14H15NO2
SMILES
CC1=CC=CC=C1N2C(=CC(=C2C)C(=O)O)C
InChI
InChI=1S/C14H15NO2/c1-9-6-4-5-7-13(9)15-10(2)8-12(11(15)3)14(16)17/h4-8H,1-3H3,(H,16,17)
InChIKey
UTVAQKWEKCHEIW-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
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]+ 230.117556 150.4
[M+Na]+ 252.099498 160.1
[M-H]- 228.103004 155.6
[M+NH4]+ 247.144103 168.9
[M+K]+ 268.073438 156.5
[M+H-H2O]+ 212.107540 143.8
[M+HCOO]- 274.108481 172.4
[M+CH3COO]- 288.124131 190.7
[M+Na-2H]- 250.084946 151.6
[M]+ 229.10973142 152.1
[M]- 229.11082858 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

No patent data available for this compound.