CID 65131357

1-(2,4-difluorophenyl)-3-(propan-2-ylsulfanyl)propan-2-amine hydrochloride

Structural Information

Molecular Formula
C12H17F2NS
SMILES
CC(C)SCC(CC1=C(C=C(C=C1)F)F)N
InChI
InChI=1S/C12H17F2NS/c1-8(2)16-7-11(15)5-9-3-4-10(13)6-12(9)14/h3-4,6,8,11H,5,7,15H2,1-2H3
InChIKey
MQSPKEVXCUKFBY-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-3-propan-2-ylsulfanylpropan-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.10498 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.11226 152.4
[M+Na]+ 268.09420 159.0
[M-H]- 244.09770 152.7
[M+NH4]+ 263.13880 170.0
[M+K]+ 284.06814 154.9
[M+H-H2O]+ 228.10224 144.2
[M+HCOO]- 290.10318 166.6
[M+CH3COO]- 304.11883 197.7
[M+Na-2H]- 266.07965 150.2
[M]+ 245.10443 151.0
[M]- 245.10553 151.0
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.