CID 135521383

Nsc659543

Structural Information

Molecular Formula
C19H15N5O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)/C(=C/NC(=S)N=NC2=C(NC3=CC=CC=C32)O)/C#N
InChI
InChI=1S/C19H15N5O3S2/c1-12-6-8-13(9-7-12)29(26,27)14(10-20)11-21-19(28)24-23-17-15-4-2-3-5-16(15)22-18(17)25/h2-9,11,22,25H,1H3,(H,21,28)/b14-11+,24-23?
InChIKey
WCELLLSTGQAZFD-CKGRPXRQSA-N
Compound name
1-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-3-[(2-hydroxy-1H-indol-3-yl)imino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.06165 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.06893 218.9
[M+Na]+ 448.05087 228.2
[M-H]- 424.05437 223.7
[M+NH4]+ 443.09547 228.4
[M+K]+ 464.02481 220.6
[M+H-H2O]+ 408.05891 204.6
[M+HCOO]- 470.05985 228.2
[M+CH3COO]- 484.07550 233.7
[M+Na-2H]- 446.03632 219.5
[M]+ 425.06110 216.1
[M]- 425.06220 216.1
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.