CID 137691

2-chloro-4-(chloromethyl)-1-methylbenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

160
Patents

174.0003 Da
Monoisotopic Mass

3.3
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

No literature data available for this compound.

Patent stripe

patents stripe