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
3
Annotation Hits

0
References

36
Patents

246.8858 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.893076 130.1
[M+Na]+ 269.875018 145.0
[M-H]- 245.878524 138.8
[M+NH4]+ 264.919623 153.6
[M+K]+ 285.848958 131.0
[M+H-H2O]+ 229.883060 131.5
[M+HCOO]- 291.884001 146.2
[M+CH3COO]- 305.899651 190.2
[M+Na-2H]- 267.860466 137.1
[M]+ 246.88525142 152.1
[M]- 246.88634858 152.1
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