CID 26582

14223-12-2

Structural Information

Molecular Formula
C12H9BrN2O2S
SMILES
C1=CC(=CC=C1NC(=O)OCC#CCSC#N)Br
InChI
InChI=1S/C12H9BrN2O2S/c13-10-3-5-11(6-4-10)15-12(16)17-7-1-2-8-18-9-14/h3-6H,7-8H2,(H,15,16)
InChIKey
FWKZTWZDAPGSQW-UHFFFAOYSA-N
Compound name
4-thiocyanatobut-2-ynyl N-(4-bromophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.95682 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.96410 168.0
[M+Na]+ 346.94604 170.2
[M+NH4]+ 341.99064 166.8
[M+K]+ 362.91998 164.0
[M-H]- 322.94954 158.5
[M+Na-2H]- 344.93149 166.0
[M]+ 323.95627 164.0
[M]- 323.95737 164.0
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

No patent data available for this compound.