CID 13375994

1-(2-bromopropan-2-yl)-4-chlorobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

231.96544 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.97272 140.7
[M+Na]+ 254.95466 153.8
[M-H]- 230.95816 147.4
[M+NH4]+ 249.99926 163.6
[M+K]+ 270.92860 141.2
[M+H-H2O]+ 214.96270 142.6
[M+HCOO]- 276.96364 156.9
[M+CH3COO]- 290.97929 187.1
[M+Na-2H]- 252.94011 149.4
[M]+ 231.96489 160.9
[M]- 231.96599 160.9
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