CID 524355

34060-72-5

Structural Information

Molecular Formula
C8H8Cl2
SMILES
CC1=C(C=C(C=C1)Cl)CCl
InChI
InChI=1S/C8H8Cl2/c1-6-2-3-8(10)4-7(6)5-9/h2-4H,5H2,1H3
InChIKey
JMGAFTBKTDKOHT-UHFFFAOYSA-N
Compound name
4-chloro-2-(chloromethyl)-1-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

174.0003 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00758 130.1
[M+Na]+ 196.98952 140.9
[M-H]- 172.99302 133.5
[M+NH4]+ 192.03412 152.2
[M+K]+ 212.96346 135.8
[M+H-H2O]+ 156.99756 126.8
[M+HCOO]- 218.99850 145.2
[M+CH3COO]- 233.01415 179.4
[M+Na-2H]- 194.97497 136.3
[M]+ 173.99975 133.2
[M]- 174.00085 133.2
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