CID 63116048

4-amino-2-(2,5-dimethyl-1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula
C13H14N2O2
SMILES
CC1=CC=C(N1C2=C(C=CC(=C2)N)C(=O)O)C
InChI
InChI=1S/C13H14N2O2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,14H2,1-2H3,(H,16,17)
InChIKey
SIRAANQIIQHOIF-UHFFFAOYSA-N
Compound name
4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

230.10553 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.112806 151.1
[M+Na]+ 253.094748 160.4
[M-H]- 229.098254 156.0
[M+NH4]+ 248.139353 168.9
[M+K]+ 269.068688 156.5
[M+H-H2O]+ 213.102790 144.3
[M+HCOO]- 275.103731 173.9
[M+CH3COO]- 289.119381 192.2
[M+Na-2H]- 251.080196 152.2
[M]+ 230.10498142 150.7
[M]- 230.10607858 150.7
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