CID 12196197

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

Structural Information

Molecular Formula
C11H8ClNO2
SMILES
C1=CN(C=C1)C2=C(C=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C11H8ClNO2/c12-8-3-4-10(9(7-8)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)
InChIKey
UXORLGHDHUTZCI-UHFFFAOYSA-N
Compound name
5-chloro-2-pyrrol-1-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

221.02435 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.031626 144.4
[M+Na]+ 244.013568 154.3
[M-H]- 220.017074 149.1
[M+NH4]+ 239.058173 163.4
[M+K]+ 259.987508 149.4
[M+H-H2O]+ 204.021610 138.2
[M+HCOO]- 266.022551 162.7
[M+CH3COO]- 280.038201 183.1
[M+Na-2H]- 241.999016 147.9
[M]+ 221.02380142 146.2
[M]- 221.02489858 146.2
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