CID 6476198

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

Structural Information

Molecular Formula
C12H13NS2
SMILES
C=CCSC1=CC=C(C=C1)/C=C/C(=S)N
InChI
InChI=1S/C12H13NS2/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h2-8H,1,9H2,(H2,13,14)/b8-5+
InChIKey
KQHMGFBXCDNTLU-VMPITWQZSA-N
Compound name
(E)-3-(4-prop-2-enylsulfanylphenyl)prop-2-enethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

235.04893 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.05621 149.9
[M+Na]+ 258.03815 156.9
[M-H]- 234.04165 152.3
[M+NH4]+ 253.08275 167.8
[M+K]+ 274.01209 149.6
[M+H-H2O]+ 218.04619 143.5
[M+HCOO]- 280.04713 161.9
[M+CH3COO]- 294.06278 191.7
[M+Na-2H]- 256.02360 148.7
[M]+ 235.04838 149.5
[M]- 235.04948 149.5
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.