CID 848906

Nsc679228

Structural Information

Molecular Formula
C16H15N3S2
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=S)NC3=CC=CC=C3)C#N
InChI
InChI=1S/C16H15N3S2/c17-10-13-12-8-4-5-9-14(12)21-15(13)19-16(20)18-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,18,19,20)
InChIKey
HBTUKUKQTDFRCZ-UHFFFAOYSA-N
Compound name
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.07074 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07802 181.6
[M+Na]+ 336.05996 191.3
[M-H]- 312.06346 187.7
[M+NH4]+ 331.10456 197.7
[M+K]+ 352.03390 183.0
[M+H-H2O]+ 296.06800 169.2
[M+HCOO]- 358.06894 190.6
[M+CH3COO]- 372.08459 190.2
[M+Na-2H]- 334.04541 181.5
[M]+ 313.07019 175.3
[M]- 313.07129 175.3
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.