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]+ 222.03163 144.4
[M+Na]+ 244.01357 154.3
[M-H]- 220.01707 149.1
[M+NH4]+ 239.05817 163.4
[M+K]+ 259.98751 149.4
[M+H-H2O]+ 204.02161 138.2
[M+HCOO]- 266.02255 162.7
[M+CH3COO]- 280.03820 183.1
[M+Na-2H]- 241.99902 147.9
[M]+ 221.02380 146.2
[M]- 221.02490 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