CID 776838

332898-63-2

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CC1=CC=C(N1C2=C(C=C(C=C2)NC(=O)C)C(=O)O)C
InChI
InChI=1S/C15H16N2O3/c1-9-4-5-10(2)17(9)14-7-6-12(16-11(3)18)8-13(14)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)
InChIKey
OQLWKWMHQJQVEW-UHFFFAOYSA-N
Compound name
5-acetamido-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

272.1161 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.12338 161.8
[M+Na]+ 295.10532 170.0
[M-H]- 271.10882 167.0
[M+NH4]+ 290.14992 177.9
[M+K]+ 311.07926 166.7
[M+H-H2O]+ 255.11336 154.6
[M+HCOO]- 317.11430 183.9
[M+CH3COO]- 331.12995 200.4
[M+Na-2H]- 293.09077 161.7
[M]+ 272.11555 163.1
[M]- 272.11665 163.1
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

patents stripe