CID 111581

68758-89-4

Structural Information

Molecular Formula
C17H18N4O6
SMILES
CN1C(=O)C(=CCC=CC=C2C(=O)N(C(=O)N(C2=O)C)C)C(=O)N(C1=O)C
InChI
InChI=1S/C17H18N4O6/c1-18-12(22)10(13(23)19(2)16(18)26)8-6-5-7-9-11-14(24)20(3)17(27)21(4)15(11)25/h5-6,8-9H,7H2,1-4H3
InChIKey
VUKLGXZGBALJRY-UHFFFAOYSA-N
Compound name
5-[5-(1,3-dimethyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)pent-3-enylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.12262 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12990 184.8
[M+Na]+ 397.11184 195.1
[M-H]- 373.11534 186.5
[M+NH4]+ 392.15644 192.3
[M+K]+ 413.08578 189.3
[M+H-H2O]+ 357.11988 176.2
[M+HCOO]- 419.12082 196.6
[M+CH3COO]- 433.13647 221.8
[M+Na-2H]- 395.09729 179.2
[M]+ 374.12207 184.7
[M]- 374.12317 184.7
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.