CID 6476197

(e)-3-(4-isopropylsulfanylphenyl)prop-2-enethioamide

Structural Information

Molecular Formula
C12H15NS2
SMILES
CC(C)SC1=CC=C(C=C1)/C=C/C(=S)N
InChI
InChI=1S/C12H15NS2/c1-9(2)15-11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H2,13,14)/b8-5+
InChIKey
RWMHGKQQDWZRFK-VMPITWQZSA-N
Compound name
(E)-3-(4-propan-2-ylsulfanylphenyl)prop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

237.06459 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07187 150.9
[M+Na]+ 260.05381 157.2
[M-H]- 236.05731 153.3
[M+NH4]+ 255.09841 168.7
[M+K]+ 276.02775 151.1
[M+H-H2O]+ 220.06185 144.5
[M+HCOO]- 282.06279 161.6
[M+CH3COO]- 296.07844 193.4
[M+Na-2H]- 258.03926 148.7
[M]+ 237.06404 150.6
[M]- 237.06514 150.6
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.