CID 3032711

Carbonic acid, thio-, anhydrosulfide with (alpha-methylphenethyl)dithiocarbamic acid, ethyl ester

Structural Information

Molecular Formula
C13H17NO2S2
SMILES
CCOC(=O)SC(=S)NC(C)CC1=CC=CC=C1
InChI
InChI=1S/C13H17NO2S2/c1-3-16-13(15)18-12(17)14-10(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H,14,17)
InChIKey
OXNPZFXIUXDCTH-UHFFFAOYSA-N
Compound name
ethyl 1-phenylpropan-2-ylcarbamothioylsulfanylformate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.07007 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07735 164.0
[M+Na]+ 306.05929 168.5
[M-H]- 282.06279 166.5
[M+NH4]+ 301.10389 179.9
[M+K]+ 322.03323 164.1
[M+H-H2O]+ 266.06733 156.9
[M+HCOO]- 328.06827 174.6
[M+CH3COO]- 342.08392 198.7
[M+Na-2H]- 304.04474 162.4
[M]+ 283.06952 166.7
[M]- 283.07062 166.7
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.