CID 42616

Diaziquone

Structural Information

Molecular Formula
C16H20N4O6
SMILES
CCOC(=O)NC1=C(C(=O)C(=C(C1=O)N2CC2)NC(=O)OCC)N3CC3
InChI
InChI=1S/C16H20N4O6/c1-3-25-15(23)17-9-11(19-5-6-19)14(22)10(18-16(24)26-4-2)12(13(9)21)20-7-8-20/h3-8H2,1-2H3,(H,17,23)(H,18,24)
InChIKey
WVYXNIXAMZOZFK-UHFFFAOYSA-N
Compound name
ethyl N-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

223
References

47169
Patents

364.13828 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.14556 196.0
[M+Na]+ 387.12750 202.8
[M-H]- 363.13100 203.1
[M+NH4]+ 382.17210 195.8
[M+K]+ 403.10144 197.4
[M+H-H2O]+ 347.13554 188.9
[M+HCOO]- 409.13648 213.6
[M+CH3COO]- 423.15213 226.3
[M+Na-2H]- 385.11295 193.3
[M]+ 364.13773 203.2
[M]- 364.13883 203.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe