CID 394347

221635-42-3

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CC1=C(C(=O)C(=C(C1=O)N2CC2)CO)N3CC3
InChI
InChI=1S/C12H14N2O3/c1-7-9(13-2-3-13)12(17)8(6-15)10(11(7)16)14-4-5-14/h15H,2-6H2,1H3
InChIKey
JKDLOGLNPDVUCX-UHFFFAOYSA-N
Compound name
2,5-bis(aziridin-1-yl)-3-(hydroxymethyl)-6-methylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

98
Patents

234.10045 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.10773 170.5
[M+Na]+ 257.08967 180.3
[M-H]- 233.09317 177.0
[M+NH4]+ 252.13427 174.9
[M+K]+ 273.06361 175.2
[M+H-H2O]+ 217.09771 163.5
[M+HCOO]- 279.09865 187.2
[M+CH3COO]- 293.11430 202.1
[M+Na-2H]- 255.07512 169.8
[M]+ 234.09990 174.6
[M]- 234.10100 174.6
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