CID 10656929

1-bromo-3-(isothiocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H6BrNS
SMILES
C1=CC(=CC(=C1)Br)CN=C=S
InChI
InChI=1S/C8H6BrNS/c9-8-3-1-2-7(4-8)5-10-6-11/h1-4H,5H2
InChIKey
GQMVUQXETLLUBC-UHFFFAOYSA-N
Compound name
1-bromo-3-(isothiocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

226.94043 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 127.9
[M+Na]+ 249.92965 131.8
[M+NH4]+ 244.97425 134.1
[M+K]+ 265.90359 129.3
[M-H]- 225.93315 130.1
[M+Na-2H]- 247.91510 133.2
[M]+ 226.93988 128.3
[M]- 226.94098 128.3
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