CID 135467673

Nsc659696

Structural Information

Molecular Formula
C16H17N5O4S
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)/C=N/C(=S)NNC(=O)C
InChI
InChI=1S/C16H17N5O4S/c1-3-25-15(24)13-12(9-17-16(26)19-18-10(2)22)14(23)21(20-13)11-7-5-4-6-8-11/h4-9,20H,3H2,1-2H3,(H,18,22)(H,19,26)/b17-9+
InChIKey
JCTRGQMFPFENJB-RQZCQDPDSA-N
Compound name
ethyl 4-[(E)-acetamidocarbamothioyliminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.10013 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10741 187.4
[M+Na]+ 398.08935 193.4
[M-H]- 374.09285 192.2
[M+NH4]+ 393.13395 198.1
[M+K]+ 414.06329 189.0
[M+H-H2O]+ 358.09739 178.3
[M+HCOO]- 420.09833 205.8
[M+CH3COO]- 434.11398 219.1
[M+Na-2H]- 396.07480 186.3
[M]+ 375.09958 190.0
[M]- 375.10068 190.0
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.