CID 524356

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

174.0003 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.007576 130.1
[M+Na]+ 196.989518 140.9
[M-H]- 172.993024 133.5
[M+NH4]+ 192.034123 152.2
[M+K]+ 212.963458 135.8
[M+H-H2O]+ 156.997560 126.8
[M+HCOO]- 218.998501 145.2
[M+CH3COO]- 233.014151 179.4
[M+Na-2H]- 194.974966 136.3
[M]+ 173.99975142 133.2
[M]- 174.00084858 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