CID 2777875

4-(trifluoromethylthio)benzylamine

Structural Information

Molecular Formula
C8H8F3NS
SMILES
C1=CC(=CC=C1CN)SC(F)(F)F
InChI
InChI=1S/C8H8F3NS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4H,5,12H2
InChIKey
LACURGWEZCFLBO-UHFFFAOYSA-N
Compound name
[4-(trifluoromethylsulfanyl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

103
Patents

207.03296 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.040236 137.1
[M+Na]+ 230.022178 145.7
[M-H]- 206.025684 136.6
[M+NH4]+ 225.066783 156.2
[M+K]+ 245.996118 141.6
[M+H-H2O]+ 190.030220 128.9
[M+HCOO]- 252.031161 152.2
[M+CH3COO]- 266.046811 185.3
[M+Na-2H]- 228.007626 140.0
[M]+ 207.03241142 133.3
[M]- 207.03350858 133.3
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