CID 518820

2-chloro-1-fluoro-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C7H3ClFNS
SMILES
C1=CC(=C(C=C1N=C=S)Cl)F
InChI
InChI=1S/C7H3ClFNS/c8-6-3-5(10-4-11)1-2-7(6)9/h1-3H
InChIKey
BUVRIIKIGKFOKD-UHFFFAOYSA-N
Compound name
2-chloro-1-fluoro-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

96
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

literature stripe

Patent stripe

patents stripe