CID 9588899

151921-13-0

Structural Information

Molecular Formula
C22H20N6O5S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)/N=C/C4=CC=CO4
InChI
InChI=1S/C22H20N6O5S/c1-14-20(21(32)28(25(14)2)15-7-4-3-5-8-15)23-13-19(31)26-17(29)11-18(30)27(22(26)34)24-12-16-9-6-10-33-16/h3-10,12,23H,11,13H2,1-2H3/b24-12+
InChIKey
LAIQHNBYGRGZFA-WYMPLXKRSA-N
Compound name
1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-3-[(E)-furan-2-ylmethylideneamino]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.12158 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.12886 213.3
[M+Na]+ 503.11080 224.8
[M+NH4]+ 498.15540 215.7
[M+K]+ 519.08474 222.2
[M-H]- 479.11430 218.4
[M+Na-2H]- 501.09625 217.9
[M]+ 480.12103 216.3
[M]- 480.12213 216.3
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.