CID 2757583

127142-65-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

186.96588 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.97316 130.2
[M+Na]+ 209.95510 141.5
[M-H]- 185.95860 134.9
[M+NH4]+ 204.99970 152.3
[M+K]+ 225.92904 136.4
[M+H-H2O]+ 169.96314 124.8
[M+HCOO]- 231.96408 147.3
[M+CH3COO]- 245.97973 182.9
[M+Na-2H]- 207.94055 134.5
[M]+ 186.96533 132.7
[M]- 186.96643 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