CID 81523

M-chlorocumene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC(C)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H11Cl/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,1-2H3
InChIKey
MCGSDKVOKTWDRB-UHFFFAOYSA-N
Compound name
1-chloro-3-propan-2-ylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2272
Patents

154.05493 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 129.0
[M+Na]+ 177.04415 137.9
[M-H]- 153.04765 132.8
[M+NH4]+ 172.08875 151.3
[M+K]+ 193.01809 134.6
[M+H-H2O]+ 137.05219 124.8
[M+HCOO]- 199.05313 148.0
[M+CH3COO]- 213.06878 177.3
[M+Na-2H]- 175.02960 135.0
[M]+ 154.05438 130.6
[M]- 154.05548 130.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe