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 173.0
[M+Na]+ 335.10360 176.8
[M-H]- 311.10710 175.9
[M+NH4]+ 330.14820 187.3
[M+K]+ 351.07754 174.9
[M+H-H2O]+ 295.11164 165.1
[M+HCOO]- 357.11258 190.6
[M+CH3COO]- 371.12823 207.6
[M+Na-2H]- 333.08905 172.5
[M]+ 312.11383 177.7
[M]- 312.11493 177.7
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.