CID 13883777

1,1,1-trifluoro-2-isothiocyanatoethane

Structural Information

Molecular Formula
C3H2F3NS
SMILES
C(C(F)(F)F)N=C=S
InChI
InChI=1S/C3H2F3NS/c4-3(5,6)1-7-2-8/h1H2
InChIKey
GOXVPASJCHROBY-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-2-isothiocyanatoethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

287
Patents

140.98601 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.99329 119.1
[M+Na]+ 163.97523 128.2
[M-H]- 139.97873 117.5
[M+NH4]+ 159.01983 141.5
[M+K]+ 179.94917 126.5
[M+H-H2O]+ 123.98327 111.9
[M+HCOO]- 185.98421 136.4
[M+CH3COO]- 199.99986 174.9
[M+Na-2H]- 161.96068 123.7
[M]+ 140.98546 116.6
[M]- 140.98656 116.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe