CID 135499432

Nsc659825

Structural Information

Molecular Formula
C19H12N6OS2
SMILES
C1=CC=C2C(=C1)C(=C(N2)O)N=NC(=S)N/C=C(\C#N)/C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H12N6OS2/c20-9-11(18-23-14-7-3-4-8-15(14)28-18)10-21-19(27)25-24-16-12-5-1-2-6-13(12)22-17(16)26/h1-8,10,22,26H,(H,21,27)/b11-10+,25-24?
InChIKey
RPXWEYKZBUTNNR-LWTKKKLBSA-N
Compound name
1-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

404.0514 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05868 207.3
[M+Na]+ 427.04062 219.7
[M-H]- 403.04412 212.5
[M+NH4]+ 422.08522 219.7
[M+K]+ 443.01456 210.6
[M+H-H2O]+ 387.04866 193.8
[M+HCOO]- 449.04960 218.7
[M+CH3COO]- 463.06525 214.9
[M+Na-2H]- 425.02607 208.5
[M]+ 404.05085 206.3
[M]- 404.05195 206.3
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

patents stripe