CID 2760791

2,3,4-trifluorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H2F3NS
SMILES
C1=CC(=C(C(=C1N=C=S)F)F)F
InChI
InChI=1S/C7H2F3NS/c8-4-1-2-5(11-3-12)7(10)6(4)9/h1-2H
InChIKey
KTNHZGZWGZUKGE-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

188.98601 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.99329 127.9
[M+Na]+ 211.97523 139.4
[M-H]- 187.97873 130.2
[M+NH4]+ 207.01983 149.1
[M+K]+ 227.94917 135.3
[M+H-H2O]+ 171.98327 119.8
[M+HCOO]- 233.98421 147.4
[M+CH3COO]- 247.99986 185.8
[M+Na-2H]- 209.96068 130.9
[M]+ 188.98546 126.6
[M]- 188.98656 126.6
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