CID 26585

14225-21-9

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
CCOC1=CC=C(C=C1)NC(=O)OCC#CCSC#N
InChI
InChI=1S/C14H14N2O3S/c1-2-18-13-7-5-12(6-8-13)16-14(17)19-9-3-4-10-20-11-15/h5-8H,2,9-10H2,1H3,(H,16,17)
InChIKey
ADIPIHXKOGFBPH-UHFFFAOYSA-N
Compound name
4-thiocyanatobut-2-ynyl N-(4-ethoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.0725 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 176.8
[M+Na]+ 313.06172 185.7
[M-H]- 289.06522 180.0
[M+NH4]+ 308.10632 187.3
[M+K]+ 329.03566 182.2
[M+H-H2O]+ 273.06976 161.5
[M+HCOO]- 335.07070 184.5
[M+CH3COO]- 349.08635 222.6
[M+Na-2H]- 311.04717 175.6
[M]+ 290.07195 171.9
[M]- 290.07305 171.9
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.