CID 3004778

Nsc659718

Structural Information

Molecular Formula
C15H14N4O3S2
SMILES
CCOC(=O)C1=C(C(=O)N(N1)C2=CC=CC=C2)C=NC(=S)C(=S)N
InChI
InChI=1S/C15H14N4O3S2/c1-2-22-15(21)11-10(8-17-13(24)12(16)23)14(20)19(18-11)9-6-4-3-5-7-9/h3-8,18H,2H2,1H3,(H2,16,23)
InChIKey
YBMXYQWORTWVGB-UHFFFAOYSA-N
Compound name
ethyl 4-[(2-amino-2-sulfanylideneethanethioyl)iminomethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.05072 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.05800 182.9
[M+Na]+ 385.03994 190.4
[M-H]- 361.04344 186.8
[M+NH4]+ 380.08454 194.5
[M+K]+ 401.01388 183.5
[M+H-H2O]+ 345.04798 175.1
[M+HCOO]- 407.04892 194.0
[M+CH3COO]- 421.06457 213.4
[M+Na-2H]- 383.02539 179.1
[M]+ 362.05017 184.6
[M]- 362.05127 184.6
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.