CID 26599140

2-chloro-6-fluorophenylisothiocyanate

Structural Information

Molecular Formula
C7H3ClFNS
SMILES
C1=CC(=C(C(=C1)Cl)N=C=S)F
InChI
InChI=1S/C7H3ClFNS/c8-5-2-1-3-6(9)7(5)10-4-11/h1-3H
InChIKey
DFQHWRCYXUNZDH-UHFFFAOYSA-N
Compound name
1-chloro-3-fluoro-2-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

186.96588 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.973156 130.2
[M+Na]+ 209.955098 141.5
[M-H]- 185.958604 134.9
[M+NH4]+ 204.999703 152.3
[M+K]+ 225.929038 136.4
[M+H-H2O]+ 169.963140 124.8
[M+HCOO]- 231.964081 147.3
[M+CH3COO]- 245.979731 182.9
[M+Na-2H]- 207.940546 134.5
[M]+ 186.96533142 132.7
[M]- 186.96642858 132.7
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