CID 3004763

Nsc659702

Structural Information

Molecular Formula
C11H8N4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/NC(=S)N)/C#N
InChI
InChI=1S/C11H8N4S2/c12-5-7(6-14-11(13)16)10-15-8-3-1-2-4-9(8)17-10/h1-4,6H,(H3,13,14,16)/b7-6+
InChIKey
XVDHVKANGBUORM-VOTSOKGWSA-N
Compound name
[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.01904 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.02632 168.4
[M+Na]+ 283.00826 179.4
[M-H]- 259.01176 171.2
[M+NH4]+ 278.05286 184.8
[M+K]+ 298.98220 173.2
[M+H-H2O]+ 243.01630 155.5
[M+HCOO]- 305.01724 178.3
[M+CH3COO]- 319.03289 177.9
[M+Na-2H]- 280.99371 168.7
[M]+ 260.01849 163.9
[M]- 260.01959 163.9
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.