CID 2760792

1,2,5-trifluoro-3-isothiocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.