CID 11919

1,2-bis(chloromethyl)benzene

Structural Information

Molecular Formula
C8H8Cl2
SMILES
C1=CC=C(C(=C1)CCl)CCl
InChI
InChI=1S/C8H8Cl2/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5-6H2
InChIKey
FMGGHNGKHRCJLL-UHFFFAOYSA-N
Compound name
1,2-bis(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3623
Patents

174.0003 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.00758 130.8
[M+Na]+ 196.98952 140.7
[M-H]- 172.99302 133.8
[M+NH4]+ 192.03412 152.5
[M+K]+ 212.96346 135.6
[M+H-H2O]+ 156.99756 127.2
[M+HCOO]- 218.99850 145.9
[M+CH3COO]- 233.01415 178.4
[M+Na-2H]- 194.97497 137.7
[M]+ 173.99975 133.6
[M]- 174.00085 133.6
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