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]+ 224.11037 150.9
[M+Na]+ 246.09231 156.4
[M-H]- 222.09581 154.0
[M+NH4]+ 241.13691 169.4
[M+K]+ 262.06625 153.0
[M+H-H2O]+ 206.10035 144.1
[M+HCOO]- 268.10129 169.5
[M+CH3COO]- 282.11694 189.6
[M+Na-2H]- 244.07776 153.4
[M]+ 223.10254 153.1
[M]- 223.10364 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.