CID 3004764

Nsc659703

Structural Information

Molecular Formula
C16H16N4O3S
SMILES
CCOC(=O)C\1=NN(C(=O)/C1=C\N2CCNC2=S)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4O3S/c1-2-23-15(22)13-12(10-19-9-8-17-16(19)24)14(21)20(18-13)11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,17,24)/b12-10-
InChIKey
IHECETREHAPCQW-BENRWUELSA-N
Compound name
ethyl (4Z)-5-oxo-1-phenyl-4-[(2-sulfanylideneimidazolidin-1-yl)methylidene]pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.10158 181.7
[M+Na]+ 367.08352 190.0
[M-H]- 343.08702 185.9
[M+NH4]+ 362.12812 193.2
[M+K]+ 383.05746 184.2
[M+H-H2O]+ 327.09156 173.4
[M+HCOO]- 389.09250 193.1
[M+CH3COO]- 403.10815 204.5
[M+Na-2H]- 365.06897 175.4
[M]+ 344.09375 181.5
[M]- 344.09485 181.5
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.