CID 3000656

Nsc 293926

Structural Information

Molecular Formula
C16H12O4S2
SMILES
CC1=CC(=O)/C(=C/2\C=C(SS2)C3=CC=C(C=C3)OC)/C(=O)O1
InChI
InChI=1S/C16H12O4S2/c1-9-7-12(17)15(16(18)20-9)14-8-13(21-22-14)10-3-5-11(19-2)6-4-10/h3-8H,1-2H3/b15-14-
InChIKey
ZIHOMAITHOBYNI-PFONDFGASA-N
Compound name
(3Z)-3-[5-(4-methoxyphenyl)dithiol-3-ylidene]-6-methylpyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.0177 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.02498 173.5
[M+Na]+ 355.00692 183.2
[M-H]- 331.01042 184.5
[M+NH4]+ 350.05152 189.0
[M+K]+ 370.98086 178.6
[M+H-H2O]+ 315.01496 167.7
[M+HCOO]- 377.01590 185.7
[M+CH3COO]- 391.03155 185.4
[M+Na-2H]- 352.99237 171.0
[M]+ 332.01715 176.9
[M]- 332.01825 176.9
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.