CID 51911

Brn 2737859

Structural Information

Molecular Formula
C12H10N2O2S
SMILES
CC#CCOC(=O)NC1=CC=C(C=C1)SC#N
InChI
InChI=1S/C12H10N2O2S/c1-2-3-8-16-12(15)14-10-4-6-11(7-5-10)17-9-13/h4-7H,8H2,1H3,(H,14,15)
InChIKey
ZYMKQLSJPXXGRO-UHFFFAOYSA-N
Compound name
but-2-ynyl N-(4-thiocyanatophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.0463 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05358 170.3
[M+Na]+ 269.03552 179.9
[M-H]- 245.03902 173.8
[M+NH4]+ 264.08012 182.0
[M+K]+ 285.00946 176.2
[M+H-H2O]+ 229.04356 155.4
[M+HCOO]- 291.04450 178.2
[M+CH3COO]- 305.06015 217.9
[M+Na-2H]- 267.02097 169.5
[M]+ 246.04575 164.1
[M]- 246.04685 164.1
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.