CID 771122

53242-68-5

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

C1=CN(C=C1)C2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C11H8ClNO2/c12-10-4-3-8(7-9(10)11(14)15)13-5-1-2-6-13/h1-7H,(H,14,15)

InChIKey

HPAOLHCBQKYITR-UHFFFAOYSA-N

Compound name

2-chloro-5-pyrrol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 20
Patents: 221.02435 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe