CID 2735551

4-bromo-2-chloro-1-isothiocyanatobenzene

Structural Information

Molecular Formula
C7H3BrClNS
SMILES
C1=CC(=C(C=C1Br)Cl)N=C=S
InChI
InChI=1S/C7H3BrClNS/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey
GVTFIGQDTWPFTA-UHFFFAOYSA-N
Compound name
4-bromo-2-chloro-1-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1651
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 130.1
[M+Na]+ 269.87502 145.0
[M-H]- 245.87852 138.8
[M+NH4]+ 264.91962 153.6
[M+K]+ 285.84896 131.0
[M+H-H2O]+ 229.88306 131.5
[M+HCOO]- 291.88400 146.2
[M+CH3COO]- 305.89965 190.2
[M+Na-2H]- 267.86047 137.1
[M]+ 246.88525 152.1
[M]- 246.88635 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