CID 934175

1-(4-methoxyphenyl)-2,5-dimethyl-1h-pyrrole-3-carboxylic acid

Structural Information

Molecular Formula
C14H15NO3
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)OC)C)C(=O)O
InChI
InChI=1S/C14H15NO3/c1-9-8-13(14(16)17)10(2)15(9)11-4-6-12(18-3)7-5-11/h4-8H,1-3H3,(H,16,17)
InChIKey
JPCJXGCPGGBFCU-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

245.1052 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.112476 153.5
[M+Na]+ 268.094418 163.1
[M-H]- 244.097924 158.8
[M+NH4]+ 263.139023 171.3
[M+K]+ 284.068358 160.0
[M+H-H2O]+ 228.102460 146.8
[M+HCOO]- 290.103401 175.7
[M+CH3COO]- 304.119051 192.8
[M+Na-2H]- 266.079866 154.7
[M]+ 245.10465142 156.6
[M]- 245.10574858 156.6
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