CID 3079727

126348-51-4

Structural Information

Molecular Formula
C24H22N2O4
SMILES
COC1=CC=C(C=C1)C(CC=C)C2(C(=O)N(C(=O)N(C2=O)CC#C)CC#C)CC#C
InChI
InChI=1S/C24H22N2O4/c1-6-10-20(18-11-13-19(30-5)14-12-18)24(15-7-2)21(27)25(16-8-3)23(29)26(17-9-4)22(24)28/h2-4,6,11-14,20H,1,10,15-17H2,5H3
InChIKey
FCQKIYNZMUDSGY-UHFFFAOYSA-N
Compound name
5-[1-(4-methoxyphenyl)but-3-enyl]-1,3,5-tris(prop-2-ynyl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.15796 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.165236 182.1
[M+Na]+ 425.147178 190.3
[M-H]- 401.150684 184.1
[M+NH4]+ 420.191783 186.1
[M+K]+ 441.121118 183.6
[M+H-H2O]+ 385.155220 168.9
[M+HCOO]- 447.156161 182.2
[M+CH3COO]- 461.171811 244.5
[M+Na-2H]- 423.132626 177.4
[M]+ 402.15741142 174.5
[M]- 402.15850858 174.5
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.