CID 81883

7398-44-9

Structural Information

Molecular Formula
C8H7Cl3
SMILES
C1=CC(=CC=C1CCl)C(Cl)Cl
InChI
InChI=1S/C8H7Cl3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4,8H,5H2
InChIKey
VQJFMEVGEQWOFW-UHFFFAOYSA-N
Compound name
1-(chloromethyl)-4-(dichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

207.96133 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.968606 136.8
[M+Na]+ 230.950548 146.4
[M-H]- 206.954054 138.6
[M+NH4]+ 225.995153 157.0
[M+K]+ 246.924488 140.6
[M+H-H2O]+ 190.958590 133.9
[M+HCOO]- 252.959531 145.5
[M+CH3COO]- 266.975181 184.8
[M+Na-2H]- 228.935996 141.4
[M]+ 207.96078142 139.1
[M]- 207.96187858 139.1
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