CID 3003322

N-ethyl-4-propylsulfanyl-benzenecarbothioamide

Structural Information

Molecular Formula
C12H17NS2
SMILES
CCCSC1=CC=C(C=C1)C(=S)NCC
InChI
InChI=1S/C12H17NS2/c1-3-9-15-11-7-5-10(6-8-11)12(14)13-4-2/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKey
OZUILVRIYOIMFR-UHFFFAOYSA-N
Compound name
N-ethyl-4-propylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

239.08025 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08753 150.7
[M+Na]+ 262.06947 157.1
[M-H]- 238.07297 153.7
[M+NH4]+ 257.11407 168.9
[M+K]+ 278.04341 151.5
[M+H-H2O]+ 222.07751 144.1
[M+HCOO]- 284.07845 163.0
[M+CH3COO]- 298.09410 194.1
[M+Na-2H]- 260.05492 150.5
[M]+ 239.07970 152.7
[M]- 239.08080 152.7
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.