CID 3004836

Nsc659955

Structural Information

Molecular Formula
C14H12N4S2
SMILES
C=CCNC(=S)N/C=C(\C#N)/C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C14H12N4S2/c1-2-7-16-14(19)17-9-10(8-15)13-18-11-5-3-4-6-12(11)20-13/h2-6,9H,1,7H2,(H2,16,17,19)/b10-9+
InChIKey
PALLRKIAFYMOFT-MDZDMXLPSA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.05035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.05763 180.1
[M+Na]+ 323.03957 190.3
[M-H]- 299.04307 182.9
[M+NH4]+ 318.08417 195.4
[M+K]+ 339.01351 183.1
[M+H-H2O]+ 283.04761 166.8
[M+HCOO]- 345.04855 189.9
[M+CH3COO]- 359.06420 213.3
[M+Na-2H]- 321.02502 180.0
[M]+ 300.04980 176.7
[M]- 300.05090 176.7
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.