CID 62544166

Tert-butyl n-(2-carbamothioylethyl)-n-methylcarbamate

Structural Information

Molecular Formula
C9H18N2O2S
SMILES
CC(C)(C)OC(=O)N(C)CCC(=S)N
InChI
InChI=1S/C9H18N2O2S/c1-9(2,3)13-8(12)11(4)6-5-7(10)14/h5-6H2,1-4H3,(H2,10,14)
InChIKey
YXJQGJIMJWMBRI-UHFFFAOYSA-N
Compound name
tert-butyl N-(3-amino-3-sulfanylidenepropyl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

218.1089 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.11618 151.8
[M+Na]+ 241.09812 156.5
[M-H]- 217.10162 152.7
[M+NH4]+ 236.14272 170.5
[M+K]+ 257.07206 156.3
[M+H-H2O]+ 201.10616 145.8
[M+HCOO]- 263.10710 168.1
[M+CH3COO]- 277.12275 194.7
[M+Na-2H]- 239.08357 151.3
[M]+ 218.10835 154.2
[M]- 218.10945 154.2
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.