CID 3032713

Carbamic acid, (3,4-diethoxyphenethyl)dithio-, allyl ester

Structural Information

Molecular Formula
C16H23NO2S2
SMILES
CCOC1=C(C=C(C=C1)CCNC(=S)SCC=C)OCC
InChI
InChI=1S/C16H23NO2S2/c1-4-11-21-16(20)17-10-9-13-7-8-14(18-5-2)15(12-13)19-6-3/h4,7-8,12H,1,5-6,9-11H2,2-3H3,(H,17,20)
InChIKey
GRZYHZRMBQVGEI-UHFFFAOYSA-N
Compound name
prop-2-enyl N-[2-(3,4-diethoxyphenyl)ethyl]carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.11703 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.12431 174.2
[M+Na]+ 348.10625 179.5
[M-H]- 324.10975 176.6
[M+NH4]+ 343.15085 188.9
[M+K]+ 364.08019 173.2
[M+H-H2O]+ 308.11429 166.7
[M+HCOO]- 370.11523 185.9
[M+CH3COO]- 384.13088 209.3
[M+Na-2H]- 346.09170 172.0
[M]+ 325.11648 179.9
[M]- 325.11758 179.9
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.