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

67
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 133.6
[M+Na]+ 252.96571 145.6
[M-H]- 228.96921 140.5
[M+NH4]+ 248.01031 156.3
[M+K]+ 268.93965 134.1
[M+H-H2O]+ 212.97375 134.4
[M+HCOO]- 274.97469 149.9
[M+CH3COO]- 288.99034 187.5
[M+Na-2H]- 250.95116 138.6
[M]+ 229.97594 154.1
[M]- 229.97704 154.1
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