CID 4311031

Nsc660008

Structural Information

Molecular Formula
C17H14N4O5S
SMILES
CCOC(=O)C1=NN(C(=O)C1=CN2C(=O)CC(=O)NC2=S)C3=CC=CC=C3
InChI
InChI=1S/C17H14N4O5S/c1-2-26-16(25)14-11(9-20-13(23)8-12(22)18-17(20)27)15(24)21(19-14)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,18,22,27)
InChIKey
UPIXJIBLNSDXMQ-UHFFFAOYSA-N
Compound name
ethyl 4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl)methylidene]-5-oxo-1-phenylpyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.06848 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.07576 189.8
[M+Na]+ 409.05770 198.1
[M-H]- 385.06120 193.5
[M+NH4]+ 404.10230 197.4
[M+K]+ 425.03164 191.6
[M+H-H2O]+ 369.06574 180.9
[M+HCOO]- 431.06668 199.0
[M+CH3COO]- 445.08233 213.7
[M+Na-2H]- 407.04315 184.2
[M]+ 386.06793 189.6
[M]- 386.06903 189.6
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.