CID 22399805

Schembl677989

Structural Information

Molecular Formula

C₁₀H₁₁ClO₂

SMILES

CC(C1=CC=C(C=C1)C(=O)OC)Cl

InChI

InChI=1S/C10H11ClO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,1-2H3

InChIKey

JJSVUVWPLHBCGT-UHFFFAOYSA-N

Compound name

methyl 4-(1-chloroethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 198.04475 Da
Monoisotopic Mass: 3.1
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]+	199.05203	138.7
[M+Na]+	221.03397	147.4
[M-H]-	197.03747	142.7
[M+NH4]+	216.07857	159.2
[M+K]+	237.00791	144.6
[M+H-H2O]+	181.04201	134.2
[M+HCOO]-	243.04295	157.2
[M+CH3COO]-	257.05860	183.5
[M+Na-2H]-	219.01942	143.0
[M]+	198.04420	142.4
[M]-	198.04530	142.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe