CID 47765

Brn 2168292

Structural Information

Molecular Formula
C14H20N2O4S
SMILES
CC(C)C1=CC(=CC=C1)OC(=O)NCSCNC(=O)OC
InChI
InChI=1S/C14H20N2O4S/c1-10(2)11-5-4-6-12(7-11)20-14(18)16-9-21-8-15-13(17)19-3/h4-7,10H,8-9H2,1-3H3,(H,15,17)(H,16,18)
InChIKey
VEJKIUSWWDLHAS-UHFFFAOYSA-N
Compound name
(3-propan-2-ylphenyl) N-[(methoxycarbonylamino)methylsulfanylmethyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.11438 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12166 172.6
[M+Na]+ 335.10360 179.6
[M+NH4]+ 330.14820 177.9
[M+K]+ 351.07754 173.9
[M-H]- 311.10710 173.1
[M+Na-2H]- 333.08905 175.4
[M]+ 312.11383 173.7
[M]- 312.11493 173.7
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.