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]+ 291.079776 176.8
[M+Na]+ 313.061718 185.7
[M-H]- 289.065224 180.0
[M+NH4]+ 308.106323 187.3
[M+K]+ 329.035658 182.2
[M+H-H2O]+ 273.069760 161.5
[M+HCOO]- 335.070701 184.5
[M+CH3COO]- 349.086351 222.6
[M+Na-2H]- 311.047166 175.6
[M]+ 290.07195142 171.9
[M]- 290.07304858 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.