CID 135467672

Nsc659691

Structural Information

Molecular Formula
C14H14N4O3S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)N
InChI
InChI=1S/C14H14N4O3S/c1-2-21-13(20)11-10(8-16-14(15)22)12(19)18(17-11)9-6-4-3-5-7-9/h3-8,17H,2H2,1H3,(H2,15,22)/b16-8+
InChIKey
HQPMEDMLWRWMQQ-LZYBPNLTSA-N
Compound name
ethyl 4-[(E)-carbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.07867 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.08595 172.8
[M+Na]+ 341.06789 180.9
[M-H]- 317.07139 177.4
[M+NH4]+ 336.11249 186.1
[M+K]+ 357.04183 175.8
[M+H-H2O]+ 301.07593 164.4
[M+HCOO]- 363.07687 191.0
[M+CH3COO]- 377.09252 206.8
[M+Na-2H]- 339.05334 171.5
[M]+ 318.07812 174.7
[M]- 318.07922 174.7
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.