CID 85981275

5-(bromomethyl)-1,3-dichloro-2-methylbenzene

Structural Information

Molecular Formula
C8H7BrCl2
SMILES
CC1=C(C=C(C=C1Cl)CBr)Cl
InChI
InChI=1S/C8H7BrCl2/c1-5-7(10)2-6(4-9)3-8(5)11/h2-3H,4H2,1H3
InChIKey
CEMCCKVMLXULQB-UHFFFAOYSA-N
Compound name
5-(bromomethyl)-1,3-dichloro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

251.91081 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.918086 138.4
[M+Na]+ 274.900028 153.7
[M-H]- 250.903534 144.8
[M+NH4]+ 269.944633 161.3
[M+K]+ 290.873968 139.5
[M+H-H2O]+ 234.908070 140.9
[M+HCOO]- 296.909011 151.5
[M+CH3COO]- 310.924661 190.4
[M+Na-2H]- 272.885476 145.3
[M]+ 251.91026142 160.0
[M]- 251.91135858 160.0
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