CID 3003320

4-propylsulfanylbenzenecarbothioamide

Structural Information

Molecular Formula
C10H13NS2
SMILES
CCCSC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C10H13NS2/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)
InChIKey
QXDGMVKFCNEXMZ-UHFFFAOYSA-N
Compound name
4-propylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

211.04893 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.056206 142.4
[M+Na]+ 234.038148 149.6
[M-H]- 210.041654 145.2
[M+NH4]+ 229.082753 161.4
[M+K]+ 250.012088 144.1
[M+H-H2O]+ 194.046190 136.3
[M+HCOO]- 256.047131 154.7
[M+CH3COO]- 270.062781 188.2
[M+Na-2H]- 232.023596 142.2
[M]+ 211.04838142 142.8
[M]- 211.04947858 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.