CID 10263154

3-(bromomethyl)phenyl isothiocyanate

Structural Information

Molecular Formula
C8H6BrNS
SMILES
C1=CC(=CC(=C1)N=C=S)CBr
InChI
InChI=1S/C8H6BrNS/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H,5H2
InChIKey
OTUFZEMMKGWNCT-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

226.94043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94771 129.3
[M+Na]+ 249.92965 142.2
[M-H]- 225.93315 137.5
[M+NH4]+ 244.97425 152.4
[M+K]+ 265.90359 129.8
[M+H-H2O]+ 209.93769 129.4
[M+HCOO]- 271.93863 149.6
[M+CH3COO]- 285.95428 188.5
[M+Na-2H]- 247.91510 136.8
[M]+ 226.93988 149.7
[M]- 226.94098 149.7
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