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 165.5
[M+Na]+ 346.94604 177.7
[M-H]- 322.94954 168.8
[M+NH4]+ 341.99064 177.6
[M+K]+ 362.91998 167.3
[M+H-H2O]+ 306.95408 154.8
[M+HCOO]- 368.95502 175.6
[M+CH3COO]- 382.97067 223.1
[M+Na-2H]- 344.93149 166.5
[M]+ 323.95627 171.5
[M]- 323.95737 171.5
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.