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 215.6
[M+Na]+ 503.11080 225.5
[M-H]- 479.11430 227.6
[M+NH4]+ 498.15540 220.9
[M+K]+ 519.08474 220.1
[M+H-H2O]+ 463.11884 206.0
[M+HCOO]- 525.11978 232.1
[M+CH3COO]- 539.13543 241.4
[M+Na-2H]- 501.09625 210.3
[M]+ 480.12103 221.7
[M]- 480.12213 221.7
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.