CID 246685

1-chloro-2,4,5-trimethylbenzene

Structural Information

Molecular Formula
C9H11Cl
SMILES
CC1=CC(=C(C=C1C)Cl)C
InChI
InChI=1S/C9H11Cl/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,1-3H3
InChIKey
LJQDRBHJSRPHEP-UHFFFAOYSA-N
Compound name
1-chloro-2,4,5-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

201
Patents

154.05493 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.06221 127.3
[M+Na]+ 177.04415 138.5
[M-H]- 153.04765 131.9
[M+NH4]+ 172.08875 150.4
[M+K]+ 193.01809 134.7
[M+H-H2O]+ 137.05219 123.6
[M+HCOO]- 199.05313 147.4
[M+CH3COO]- 213.06878 178.7
[M+Na-2H]- 175.02960 133.3
[M]+ 154.05438 130.4
[M]- 154.05548 130.4
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