CID 104502

Benzene, 1-(2-chloroethyl)-4-(chloromethyl)-

Structural Information

Molecular Formula
C9H10Cl2
SMILES
C1=CC(=CC=C1CCCl)CCl
InChI
InChI=1S/C9H10Cl2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5-7H2
InChIKey
SXQGSMMKKVVQFT-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-4-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

188.01596 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.023236 135.5
[M+Na]+ 211.005178 145.0
[M-H]- 187.008684 138.3
[M+NH4]+ 206.049783 156.7
[M+K]+ 226.979118 139.6
[M+H-H2O]+ 171.013220 131.7
[M+HCOO]- 233.014161 150.3
[M+CH3COO]- 247.029811 181.3
[M+Na-2H]- 208.990626 141.8
[M]+ 188.01541142 138.6
[M]- 188.01650858 138.6
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