CID 9588898

151921-12-9

Structural Information

Molecular Formula
C26H24N6O4S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NCC(=O)N3C(=O)CC(=O)N(C3=S)/N=C/C=C/C4=CC=CC=C4
InChI
InChI=1S/C26H24N6O4S/c1-18-24(25(36)32(29(18)2)20-13-7-4-8-14-20)27-17-23(35)30-21(33)16-22(34)31(26(30)37)28-15-9-12-19-10-5-3-6-11-19/h3-15,27H,16-17H2,1-2H3/b12-9+,28-15+
InChIKey
OJUWVIMJVHDRRB-GUNDNOKVSA-N
Compound name
1-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]acetyl]-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.15796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.16524 227.1
[M+Na]+ 539.14718 234.7
[M-H]- 515.15068 236.5
[M+NH4]+ 534.19178 230.0
[M+K]+ 555.12112 225.9
[M+H-H2O]+ 499.15522 215.3
[M+HCOO]- 561.15616 240.6
[M+CH3COO]- 575.17181 249.6
[M+Na-2H]- 537.13263 221.6
[M]+ 516.15741 229.3
[M]- 516.15851 229.3
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.