CID 77594

3972-56-3

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

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

InChI

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

InChIKey

XRTANKYQJQXSFP-UHFFFAOYSA-N

Compound name

1-tert-butyl-4-chlorobenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1903
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	133.9
[M+Na]+	191.05979	143.3
[M-H]-	167.06329	137.9
[M+NH4]+	186.10439	156.0
[M+K]+	207.03373	139.6
[M+H-H2O]+	151.06783	130.0
[M+HCOO]-	213.06877	152.1
[M+CH3COO]-	227.08442	179.2
[M+Na-2H]-	189.04524	141.2
[M]+	168.07002	136.0
[M]-	168.07112	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe