CID 71627

Inproquone

Structural Information

Molecular Formula
C16H22N2O4
SMILES
CCCOC1=C(C(=O)C(=C(C1=O)N2CC2)OCCC)N3CC3
InChI
InChI=1S/C16H22N2O4/c1-3-9-21-15-11(17-5-6-17)14(20)16(22-10-4-2)12(13(15)19)18-7-8-18/h3-10H2,1-2H3
InChIKey
NOVZFMNCTCKLPF-UHFFFAOYSA-N
Compound name
2,5-bis(aziridin-1-yl)-3,6-dipropoxycyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

48
References

407
Patents

306.15796 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.16524 189.6
[M+Na]+ 329.14718 198.0
[M-H]- 305.15068 196.5
[M+NH4]+ 324.19178 192.0
[M+K]+ 345.12112 193.1
[M+H-H2O]+ 289.15522 181.6
[M+HCOO]- 351.15616 206.4
[M+CH3COO]- 365.17181 215.7
[M+Na-2H]- 327.13263 187.4
[M]+ 306.15741 197.5
[M]- 306.15851 197.5
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