CID 767155

313701-79-0

Structural Information

Molecular Formula
C13H12ClNO2
SMILES
CC1=CC=C(N1C2=CC(=C(C=C2)C(=O)O)Cl)C
InChI
InChI=1S/C13H12ClNO2/c1-8-3-4-9(2)15(8)10-5-6-11(13(16)17)12(14)7-10/h3-7H,1-2H3,(H,16,17)
InChIKey
LNAUEAGSVLKUBO-UHFFFAOYSA-N
Compound name
2-chloro-4-(2,5-dimethylpyrrol-1-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

249.05565 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.06293 152.7
[M+Na]+ 272.04487 163.7
[M-H]- 248.04837 157.9
[M+NH4]+ 267.08947 171.2
[M+K]+ 288.01881 158.3
[M+H-H2O]+ 232.05291 146.8
[M+HCOO]- 294.05385 170.4
[M+CH3COO]- 308.06950 191.5
[M+Na-2H]- 270.03032 153.9
[M]+ 249.05510 156.1
[M]- 249.05620 156.1
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