CID 3004765

Nsc659704

Structural Information

Molecular Formula
C21H16N4O3S2
SMILES
C1=CC=C2C=C(C=CC2=C1)C(=O)/C(=C/NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N)/C#N
InChI
InChI=1S/C21H16N4O3S2/c22-12-17(20(26)16-6-5-14-3-1-2-4-15(14)11-16)13-24-21(29)25-18-7-9-19(10-8-18)30(23,27)28/h1-11,13H,(H2,23,27,28)(H2,24,25,29)/b17-13+
InChIKey
MBZMHCMIJJOQMX-GHRIWEEISA-N
Compound name
1-[(E)-2-cyano-3-naphthalen-2-yl-3-oxoprop-1-enyl]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.06638 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.07366 220.9
[M+Na]+ 459.05560 227.6
[M-H]- 435.05910 225.0
[M+NH4]+ 454.10020 228.7
[M+K]+ 475.02954 219.5
[M+H-H2O]+ 419.06364 206.6
[M+HCOO]- 481.06458 227.4
[M+CH3COO]- 495.08023 237.0
[M+Na-2H]- 457.04105 221.3
[M]+ 436.06583 214.6
[M]- 436.06693 214.6
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.