CID 130140022

1-(1-bromoethyl)-4-chloro-2-methylbenzene

Structural Information

Molecular Formula
C9H10BrCl
SMILES
CC1=C(C=CC(=C1)Cl)C(C)Br
InChI
InChI=1S/C9H10BrCl/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,7H,1-2H3
InChIKey
FSZQBXGWLATEKI-UHFFFAOYSA-N
Compound name
1-(1-bromoethyl)-4-chloro-2-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.96544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.972716 139.1
[M+Na]+ 254.954658 152.4
[M-H]- 230.958164 145.9
[M+NH4]+ 249.999263 162.2
[M+K]+ 270.928598 139.8
[M+H-H2O]+ 214.962700 140.8
[M+HCOO]- 276.963641 155.9
[M+CH3COO]- 290.979291 188.6
[M+Na-2H]- 252.940106 145.6
[M]+ 231.96489142 159.6
[M]- 231.96598858 159.6
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

No patent data available for this compound.