CID 464900

Akos033649218

Structural Information

Molecular Formula
C18H24N4O2S2
SMILES
CCN(CC)C(=S)SCC(=O)NC1=C(N(N(C1=O)C2=CC=CC=C2)C)C
InChI
InChI=1S/C18H24N4O2S2/c1-5-21(6-2)18(25)26-12-15(23)19-16-13(3)20(4)22(17(16)24)14-10-8-7-9-11-14/h7-11H,5-6,12H2,1-4H3,(H,19,23)
InChIKey
JNVAYUBYPRWQGJ-UHFFFAOYSA-N
Compound name
[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl] N,N-diethylcarbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.13406 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.14134 192.3
[M+Na]+ 415.12328 199.4
[M-H]- 391.12678 197.9
[M+NH4]+ 410.16788 204.2
[M+K]+ 431.09722 193.7
[M+H-H2O]+ 375.13132 183.9
[M+HCOO]- 437.13226 203.9
[M+CH3COO]- 451.14791 226.0
[M+Na-2H]- 413.10873 187.6
[M]+ 392.13351 198.3
[M]- 392.13461 198.3
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.