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

23
Patents

226.94043 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.947706 129.3
[M+Na]+ 249.929648 142.2
[M-H]- 225.933154 137.5
[M+NH4]+ 244.974253 152.4
[M+K]+ 265.903588 129.8
[M+H-H2O]+ 209.937690 129.4
[M+HCOO]- 271.938631 149.6
[M+CH3COO]- 285.954281 188.5
[M+Na-2H]- 247.915096 136.8
[M]+ 226.93988142 149.7
[M]- 226.94097858 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