CID 3004756

Nsc659694

Structural Information

Molecular Formula
C16H10N4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/NC(=S)C3=CC=NC=C3)/C#N
InChI
InChI=1S/C16H10N4S2/c17-9-12(10-19-15(21)11-5-7-18-8-6-11)16-20-13-3-1-2-4-14(13)22-16/h1-8,10H,(H,19,21)/b12-10+
InChIKey
SAJLUEONNSGLNE-ZRDIBKRKSA-N
Compound name
N-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]pyridine-4-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.0347 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.04198 184.1
[M+Na]+ 345.02392 195.9
[M-H]- 321.02742 188.1
[M+NH4]+ 340.06852 197.4
[M+K]+ 360.99786 187.4
[M+H-H2O]+ 305.03196 170.0
[M+HCOO]- 367.03290 192.8
[M+CH3COO]- 381.04855 192.6
[M+Na-2H]- 343.00937 184.6
[M]+ 322.03415 180.9
[M]- 322.03525 180.9
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.