CID 29027

Pentylthiocarbamic acid s-phenyl ester

Structural Information

Molecular Formula
C12H17NOS
SMILES
CCCCCNC(=O)SC1=CC=CC=C1
InChI
InChI=1S/C12H17NOS/c1-2-3-7-10-13-12(14)15-11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3,(H,13,14)
InChIKey
SKDVDMGVQIHVGC-UHFFFAOYSA-N
Compound name
S-phenyl N-pentylcarbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.10309 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.110366 150.9
[M+Na]+ 246.092308 156.4
[M-H]- 222.095814 154.0
[M+NH4]+ 241.136913 169.4
[M+K]+ 262.066248 153.0
[M+H-H2O]+ 206.100350 144.1
[M+HCOO]- 268.101291 169.5
[M+CH3COO]- 282.116941 189.6
[M+Na-2H]- 244.077756 153.4
[M]+ 223.10254142 153.1
[M]- 223.10363858 153.1
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.