CID 3000883

Nsc659954

Structural Information

Molecular Formula
C24H17N5O3S3
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)/C(=C/NC(=S)NC3=CC=C(C=C3)S(=O)(=O)NC4=NC=CS4)/C#N
InChI
InChI=1S/C24H17N5O3S3/c25-14-19(22(30)18-6-5-16-3-1-2-4-17(16)13-18)15-27-23(33)28-20-7-9-21(10-8-20)35(31,32)29-24-26-11-12-34-24/h1-13,15H,(H,26,29)(H2,27,28,33)/b19-15+
InChIKey
XEUQSPARVNGAPP-XDJHFCHBSA-N
Compound name
1-[(E)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0494 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.05668 243.0
[M+Na]+ 542.03862 251.0
[M-H]- 518.04212 248.4
[M+NH4]+ 537.08322 248.4
[M+K]+ 558.01256 241.1
[M+H-H2O]+ 502.04666 229.0
[M+HCOO]- 564.04760 246.2
[M+CH3COO]- 578.06325 246.1
[M+Na-2H]- 540.02407 244.7
[M]+ 519.04885 238.6
[M]- 519.04995 238.6
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.