CID 776842

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6
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 153.4
[M+Na]+ 272.04487 167.9
[M+NH4]+ 267.08947 161.5
[M+K]+ 288.01881 162.9
[M-H]- 248.04837 156.1
[M+Na-2H]- 270.03032 160.2
[M]+ 249.05510 156.5
[M]- 249.05620 156.5
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

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