CID 43405454

5-chloro-2-methoxy-4-(1h-pyrrol-1-yl)benzoic acid

Structural Information

Molecular Formula

C₁₂H₁₀ClNO₃

SMILES

COC1=CC(=C(C=C1C(=O)O)Cl)N2C=CC=C2

InChI

InChI=1S/C12H10ClNO3/c1-17-11-7-10(14-4-2-3-5-14)9(13)6-8(11)12(15)16/h2-7H,1H3,(H,15,16)

InChIKey

ZTBFLHOEJYAUSR-UHFFFAOYSA-N

Compound name

5-chloro-2-methoxy-4-pyrrol-1-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 251.03493 Da
Monoisotopic Mass: 2.4
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]+	252.042206	151.3
[M+Na]+	274.024148	161.6
[M-H]-	250.027654	156.3
[M+NH4]+	269.068753	169.3
[M+K]+	289.998088	157.1
[M+H-H2O]+	234.032190	145.1
[M+HCOO]-	296.033131	169.6
[M+CH3COO]-	310.048781	189.3
[M+Na-2H]-	272.009596	153.7
[M]+	251.03438142	155.3
[M]-	251.03547858	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.