CID 43416977

2-{[(4-bromo-2-fluorophenyl)methyl]sulfanyl}ethan-1-ol

Structural Information

Molecular Formula
C9H10BrFOS
SMILES
C1=CC(=C(C=C1Br)F)CSCCO
InChI
InChI=1S/C9H10BrFOS/c10-8-2-1-7(9(11)5-8)6-13-4-3-12/h1-2,5,12H,3-4,6H2
InChIKey
RLASJBLHTLTSKN-UHFFFAOYSA-N
Compound name
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.96198 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.96926 139.8
[M+Na]+ 286.95120 152.2
[M-H]- 262.95470 144.1
[M+NH4]+ 281.99580 160.7
[M+K]+ 302.92514 139.3
[M+H-H2O]+ 246.95924 139.7
[M+HCOO]- 308.96018 154.8
[M+CH3COO]- 322.97583 189.6
[M+Na-2H]- 284.93665 144.2
[M]+ 263.96143 159.7
[M]- 263.96253 159.7
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

No patent data available for this compound.