CID 9588896

151921-10-7

Structural Information

Molecular Formula
C24H22N6O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)/N=C/C4=CC=CC=C4
InChI
InChI=1S/C24H22N6O4S/c1-16-22(23(34)30(27(16)2)18-11-7-4-8-12-18)25-15-21(33)28-19(31)13-20(32)29(24(28)35)26-14-17-9-5-3-6-10-17/h3-12,14,25H,13,15H2,1-2H3/b26-14+
InChIKey
UQHDNKKKAQDJPA-VULFUBBASA-N
Compound name
1-[(E)-benzylideneamino]-3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.14233 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.14961 216.4
[M+Na]+ 513.13155 228.5
[M+NH4]+ 508.17615 219.3
[M+K]+ 529.10549 222.4
[M-H]- 489.13505 221.1
[M+Na-2H]- 511.11700 222.5
[M]+ 490.14178 219.4
[M]- 490.14288 219.4
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.