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

22
Patents

218.1089 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.116176 151.8
[M+Na]+ 241.098118 156.5
[M-H]- 217.101624 152.7
[M+NH4]+ 236.142723 170.5
[M+K]+ 257.072058 156.3
[M+H-H2O]+ 201.106160 145.8
[M+HCOO]- 263.107101 168.1
[M+CH3COO]- 277.122751 194.7
[M+Na-2H]- 239.083566 151.3
[M]+ 218.10835142 154.2
[M]- 218.10944858 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

patents stripe