CID 459078

15898-26-7

Structural Information

Molecular Formula
C13H13NO2
SMILES
CC1=CC=C(N1C2=CC=C(C=C2)C(=O)O)C
InChI
InChI=1S/C13H13NO2/c1-9-3-4-10(2)14(9)12-7-5-11(6-8-12)13(15)16/h3-8H,1-2H3,(H,15,16)
InChIKey
WNZAIUIEXCYTCY-UHFFFAOYSA-N
Compound name
4-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

51
Patents

215.09464 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.10192 148.0
[M+Na]+ 238.08386 161.2
[M+NH4]+ 233.12846 155.8
[M+K]+ 254.05780 156.9
[M-H]- 214.08736 150.5
[M+Na-2H]- 236.06931 154.9
[M]+ 215.09409 150.5
[M]- 215.09519 150.5
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