CID 36067

4-bromo-3-chlorophenyl isothiocyanate

Structural Information

Molecular Formula
C7H3BrClNS
SMILES
C1=CC(=C(C=C1N=C=S)Cl)Br
InChI
InChI=1S/C7H3BrClNS/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
NYJNWHXQEZOISL-UHFFFAOYSA-N
Compound name
1-bromo-2-chloro-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

246.8858 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.89308 130.3
[M+Na]+ 269.87502 135.4
[M+NH4]+ 264.91962 136.8
[M+K]+ 285.84896 132.4
[M-H]- 245.87852 132.6
[M+Na-2H]- 267.86047 135.6
[M]+ 246.88525 131.2
[M]- 246.88635 131.2
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