CID 225667

Carbonic acid, (dicyclohexylamino)thioxomethyl ethyl ester

Structural Information

Molecular Formula
C16H27NO3S
SMILES
CCOC(=O)OC(=S)N(C1CCCCC1)C2CCCCC2
InChI
InChI=1S/C16H27NO3S/c1-2-19-16(18)20-15(21)17(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h13-14H,2-12H2,1H3
InChIKey
QYIHLHUSBBADSL-UHFFFAOYSA-N
Compound name
dicyclohexylcarbamothioyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.17117 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17845 176.1
[M+Na]+ 336.16039 175.0
[M-H]- 312.16389 181.2
[M+NH4]+ 331.20499 190.4
[M+K]+ 352.13433 174.0
[M+H-H2O]+ 296.16843 168.1
[M+HCOO]- 358.16937 186.5
[M+CH3COO]- 372.18502 205.8
[M+Na-2H]- 334.14584 172.4
[M]+ 313.17062 171.6
[M]- 313.17172 171.6
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.