CID 9554203

1,2,3-propanetrione, 1,3-dioxime

Structural Information

Molecular Formula
C3H4N2O3
SMILES
C(=N/O)\C(=O)/C=N/O
InChI
InChI=1S/C3H4N2O3/c6-3(1-4-7)2-5-8/h1-2,7-8H/b4-1+,5-2+
InChIKey
ISKCMAJAPALGKY-GRSRPBPQSA-N
Compound name
(1E,3E)-1,3-bis(hydroxyimino)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

116.022194 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.029470 118.0
[M+Na]+ 139.011412 125.3
[M-H]- 115.014918 118.7
[M+NH4]+ 134.056017 139.7
[M+K]+ 154.985352 125.8
[M+H-H2O]+ 99.019454 112.8
[M+HCOO]- 161.020395 145.1
[M+CH3COO]- 175.036045 170.5
[M+Na-2H]- 136.996860 125.8
[M]+ 116.02164542 117.8
[M]- 116.02274258 117.8
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