CID 3005174

Nsc679229

Structural Information

Molecular Formula
C16H14ClN3S2
SMILES
C1CCC2=C(C1)C(=C(S2)NC(=S)NC3=CC=C(C=C3)Cl)C#N
InChI
InChI=1S/C16H14ClN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21)
InChIKey
PZGNMVIJICYTHG-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.03177 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03905 189.5
[M+Na]+ 370.02099 200.5
[M-H]- 346.02449 196.1
[M+NH4]+ 365.06559 205.5
[M+K]+ 385.99493 191.0
[M+H-H2O]+ 330.02903 178.4
[M+HCOO]- 392.02997 194.5
[M+CH3COO]- 406.04562 198.0
[M+Na-2H]- 368.00644 188.4
[M]+ 347.03122 185.5
[M]- 347.03232 185.5
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.