CID 131114674

1,1,1-trifluoro-2-isothiocyanatopropane

Structural Information

Molecular Formula
C4H4F3NS
SMILES
CC(C(F)(F)F)N=C=S
InChI
InChI=1S/C4H4F3NS/c1-3(8-2-9)4(5,6)7/h3H,1H3
InChIKey
YOOKBPPHFFPBJQ-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-isothiocyanatopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

155.00165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.00893 123.8
[M+Na]+ 177.99087 132.2
[M-H]- 153.99437 122.1
[M+NH4]+ 173.03547 145.6
[M+K]+ 193.96481 130.7
[M+H-H2O]+ 137.99891 116.5
[M+HCOO]- 199.99985 139.8
[M+CH3COO]- 214.01550 178.7
[M+Na-2H]- 175.97632 126.8
[M]+ 155.00110 121.1
[M]- 155.00220 121.1
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.