CID 3003330

N-methyl-4-sec-butylsulfanyl-benzenecarbothioamide

Structural Information

Molecular Formula
C12H17NS2
SMILES
CCC(C)SC1=CC=C(C=C1)C(=S)NC
InChI
InChI=1S/C12H17NS2/c1-4-9(2)15-11-7-5-10(6-8-11)12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)
InChIKey
GUFXMHSDTDYPJL-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanyl-N-methylbenzenecarbothioamide
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 151.1
[M+Na]+ 262.06947 157.1
[M-H]- 238.07297 154.1
[M+NH4]+ 257.11407 169.2
[M+K]+ 278.04341 152.0
[M+H-H2O]+ 222.07751 144.6
[M+HCOO]- 284.07845 162.3
[M+CH3COO]- 298.09410 194.9
[M+Na-2H]- 260.05492 149.9
[M]+ 239.07970 152.5
[M]- 239.08080 152.5
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.