CID 12521240

70398-89-9

Structural Information

Molecular Formula
C9H11BrS
SMILES
CC(C)SC1=CC=C(C=C1)Br
InChI
InChI=1S/C9H11BrS/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,1-2H3
InChIKey
GXLZTSMJUOOUDW-UHFFFAOYSA-N
Compound name
1-bromo-4-propan-2-ylsulfanylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

229.97649 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98377 128.7
[M+Na]+ 252.96571 132.7
[M+NH4]+ 248.01031 135.3
[M+K]+ 268.93965 130.8
[M-H]- 228.96921 130.6
[M+Na-2H]- 250.95116 133.6
[M]+ 229.97594 129.2
[M]- 229.97704 129.2
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