CID 6062101

Nsc657578

Structural Information

Molecular Formula
C16H11N3O4S
SMILES
CC1=CC(=O)/C(=C/N2C(=O)/C(=C/C3=CN=CC=C3)/NC2=S)/C(=O)O1
InChI
InChI=1S/C16H11N3O4S/c1-9-5-13(20)11(15(22)23-9)8-19-14(21)12(18-16(19)24)6-10-3-2-4-17-7-10/h2-8H,1H3,(H,18,24)/b11-8-,12-6-
InChIKey
UPRZQJFCWDOXRQ-JQPTUTRNSA-N
Compound name
(3Z)-6-methyl-3-[[(4Z)-5-oxo-4-(pyridin-3-ylmethylidene)-2-sulfanylideneimidazolidin-1-yl]methylidene]pyran-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.04703 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.05431 179.9
[M+Na]+ 364.03625 189.8
[M-H]- 340.03975 185.8
[M+NH4]+ 359.08085 189.8
[M+K]+ 380.01019 183.2
[M+H-H2O]+ 324.04429 171.9
[M+HCOO]- 386.04523 190.8
[M+CH3COO]- 400.06088 204.9
[M+Na-2H]- 362.02170 175.8
[M]+ 341.04648 178.7
[M]- 341.04758 178.7
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.