CID 65814350

1-(1-bromopropan-2-yl)-3-chlorobenzene

Structural Information

Molecular Formula
C9H10BrCl
SMILES
CC(CBr)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C9H10BrCl/c1-7(6-10)8-3-2-4-9(11)5-8/h2-5,7H,6H2,1H3
InChIKey
JRRLIRVSHWJACG-UHFFFAOYSA-N
Compound name
1-(1-bromopropan-2-yl)-3-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

231.96544 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.972716 140.1
[M+Na]+ 254.954658 152.5
[M-H]- 230.958164 146.5
[M+NH4]+ 249.999263 162.8
[M+K]+ 270.928598 139.9
[M+H-H2O]+ 214.962700 141.6
[M+HCOO]- 276.963641 156.9
[M+CH3COO]- 290.979291 187.5
[M+Na-2H]- 252.940106 147.1
[M]+ 231.96489142 160.2
[M]- 231.96598858 160.2
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