CID 11969523

Dioxazine

Structural Information

Molecular Formula
C3H3NO2
SMILES
C1=COON=C1
InChI
InChI=1S/C3H3NO2/c1-2-4-6-5-3-1/h1-3H
InChIKey
PPSZHCXTGRHULJ-UHFFFAOYSA-N
Compound name
dioxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79485
Patents

85.01638 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.023656 108.9
[M+Na]+ 108.00560 117.0
[M-H]- 84.009104 112.4
[M+NH4]+ 103.05020 128.4
[M+K]+ 123.97954 119.8
[M+H-H2O]+ 68.013640 103.1
[M+HCOO]- 130.01458 131.3
[M+CH3COO]- 144.03023 159.1
[M+Na-2H]- 105.99105 122.0
[M]+ 85.015831 109.4
[M]- 85.016929 109.4
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