CID 135442836

Nsc658811

Structural Information

Molecular Formula
C16H19N3O4S2
SMILES
CC1(CC(=C(C(=O)C1)/C=N/C(=S)NC2=CC=C(C=C2)S(=O)(=O)N)O)C
InChI
InChI=1S/C16H19N3O4S2/c1-16(2)7-13(20)12(14(21)8-16)9-18-15(24)19-10-3-5-11(6-4-10)25(17,22)23/h3-6,9,20H,7-8H2,1-2H3,(H,19,24)(H2,17,22,23)/b18-9+
InChIKey
LNYSKQDSVUVVLN-GIJQJNRQSA-N
Compound name
(1E)-1-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylidene]-3-(4-sulfamoylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.0817 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08898 183.6
[M+Na]+ 404.07092 189.0
[M-H]- 380.07442 188.1
[M+NH4]+ 399.11552 196.2
[M+K]+ 420.04486 182.8
[M+H-H2O]+ 364.07896 176.7
[M+HCOO]- 426.07990 194.3
[M+CH3COO]- 440.09555 219.6
[M+Na-2H]- 402.05637 185.5
[M]+ 381.08115 183.0
[M]- 381.08225 183.0
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.