CID 20421

P-cymene, 3-chloro-

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

CC1=CC(=C(C=C1)C(C)C)Cl

InChI

InChI=1S/C10H13Cl/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7H,1-3H3

InChIKey

MGVNITAKTROLJO-UHFFFAOYSA-N

Compound name

2-chloro-4-methyl-1-propan-2-ylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 255
Patents: 168.07057 Da
Monoisotopic Mass: 4.3
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]+	169.07785	132.8
[M+Na]+	191.05979	142.3
[M-H]-	167.06329	136.9
[M+NH4]+	186.10439	154.9
[M+K]+	207.03373	138.7
[M+H-H2O]+	151.06783	128.7
[M+HCOO]-	213.06877	151.5
[M+CH3COO]-	227.08442	181.4
[M+Na-2H]-	189.04524	137.6
[M]+	168.07002	135.2
[M]-	168.07112	135.2

Literature stripe

literature stripe

Patent stripe

patents stripe