CID 2569

Carboquone

Structural Information

Molecular Formula
C15H19N3O5
SMILES
CC1=C(C(=O)C(=C(C1=O)N2CC2)C(COC(=O)N)OC)N3CC3
InChI
InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)
InChIKey
SHHKQEUPHAENFK-UHFFFAOYSA-N
Compound name
[2-[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-2-methoxyethyl] carbamate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

197
References

41498
Patents

321.13248 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.13976 150.9
[M+Na]+ 344.12170 162.0
[M+NH4]+ 339.16630 156.2
[M+K]+ 360.09564 162.9
[M-H]- 320.12520 164.2
[M+Na-2H]- 342.10715 159.6
[M]+ 321.13193 157.8
[M]- 321.13303 157.8
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