CID 20072359

1-bromo-3-(chloromethyl)-2-methylbenzene

Structural Information

Molecular Formula
C8H8BrCl
SMILES
CC1=C(C=CC=C1Br)CCl
InChI
InChI=1S/C8H8BrCl/c1-6-7(5-10)3-2-4-8(6)9/h2-4H,5H2,1H3
InChIKey
RBLQMXTZTSXCJV-UHFFFAOYSA-N
Compound name
1-bromo-3-(chloromethyl)-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

217.94978 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.957056 134.3
[M+Na]+ 240.938998 148.2
[M-H]- 216.942504 141.1
[M+NH4]+ 235.983603 157.9
[M+K]+ 256.912938 135.5
[M+H-H2O]+ 200.947040 136.1
[M+HCOO]- 262.947981 152.3
[M+CH3COO]- 276.963631 185.0
[M+Na-2H]- 238.924446 142.4
[M]+ 217.94923142 154.9
[M]- 217.95032858 154.9
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