CID 5387452

Nsc623766

Structural Information

Molecular Formula
C19H15Cl2N5OS2
SMILES
C1/C(=N\NC(=S)N)/C(C(=O)CN1C2=CC(=C(C=C2)Cl)Cl)C3=NC4=CC=CC=C4S3
InChI
InChI=1S/C19H15Cl2N5OS2/c20-11-6-5-10(7-12(11)21)26-8-14(24-25-19(22)28)17(15(27)9-26)18-23-13-3-1-2-4-16(13)29-18/h1-7,17H,8-9H2,(H3,22,25,28)/b24-14+
InChIKey
RLTDGXKUQSPXLB-ZVHZXABRSA-N
Compound name
[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(3,4-dichlorophenyl)-5-oxopiperidin-3-ylidene]amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.00952 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.01680 202.1
[M+Na]+ 485.99874 212.0
[M-H]- 462.00224 210.4
[M+NH4]+ 481.04334 212.9
[M+K]+ 501.97268 202.7
[M+H-H2O]+ 446.00678 195.5
[M+HCOO]- 508.00772 205.1
[M+CH3COO]- 522.02337 210.3
[M+Na-2H]- 483.98419 200.8
[M]+ 463.00897 205.2
[M]- 463.01007 205.2
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.