CID 12587517

15733-07-0

Structural Information

Molecular Formula
C8H9BrS
SMILES
CSCC1=CC=C(C=C1)Br
InChI
InChI=1S/C8H9BrS/c1-10-6-7-2-4-8(9)5-3-7/h2-5H,6H2,1H3
InChIKey
LLPNXJABBMDPRZ-UHFFFAOYSA-N
Compound name
1-bromo-4-(methylsulfanylmethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

215.96083 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.96811 128.4
[M+Na]+ 238.95005 141.2
[M-H]- 214.95355 135.5
[M+NH4]+ 233.99465 151.8
[M+K]+ 254.92399 129.6
[M+H-H2O]+ 198.95809 129.5
[M+HCOO]- 260.95903 146.1
[M+CH3COO]- 274.97468 183.9
[M+Na-2H]- 236.93550 135.1
[M]+ 215.96028 149.2
[M]- 215.96138 149.2
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