CID 3003329

4-sec-butylsulfanylbenzenecarbothioamide

Structural Information

Molecular Formula
C11H15NS2
SMILES
CCC(C)SC1=CC=C(C=C1)C(=S)N
InChI
InChI=1S/C11H15NS2/c1-3-8(2)14-10-6-4-9(5-7-10)11(12)13/h4-8H,3H2,1-2H3,(H2,12,13)
InChIKey
WPEXEFBLSFXNSS-UHFFFAOYSA-N
Compound name
4-butan-2-ylsulfanylbenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

225.06459 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.07187 147.0
[M+Na]+ 248.05381 153.4
[M-H]- 224.05731 149.6
[M+NH4]+ 243.09841 165.3
[M+K]+ 264.02775 148.1
[M+H-H2O]+ 208.06185 140.8
[M+HCOO]- 270.06279 157.9
[M+CH3COO]- 284.07844 192.0
[M+Na-2H]- 246.03926 145.4
[M]+ 225.06404 147.2
[M]- 225.06514 147.2
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.