CID 13333426

{[(2-bromoethyl)sulfanyl]methyl}benzene

Structural Information

Molecular Formula
C9H11BrS
SMILES
C1=CC=C(C=C1)CSCCBr
InChI
InChI=1S/C9H11BrS/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKey
YUSCZPWCIWNVSV-UHFFFAOYSA-N
Compound name
2-bromoethylsulfanylmethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

229.97649 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98377 133.6
[M+Na]+ 252.96571 145.1
[M-H]- 228.96921 140.1
[M+NH4]+ 248.01031 156.1
[M+K]+ 268.93965 133.3
[M+H-H2O]+ 212.97375 134.3
[M+HCOO]- 274.97469 151.0
[M+CH3COO]- 288.99034 185.8
[M+Na-2H]- 250.95116 140.3
[M]+ 229.97594 154.3
[M]- 229.97704 154.3
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