CID 16782

Peroxyacetyl nitrate

Structural Information

Molecular Formula
C2H3NO5
SMILES
CC(=O)OO[N+](=O)[O-]
InChI
InChI=1S/C2H3NO5/c1-2(4)7-8-3(5)6/h1H3
InChIKey
VGQXTTSVLMQFHM-UHFFFAOYSA-N
Compound name
nitro ethaneperoxoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

97
References

1169
Patents

121.00112 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.00840 116.4
[M+Na]+ 143.99034 124.5
[M-H]- 119.99384 117.4
[M+NH4]+ 139.03494 137.9
[M+K]+ 159.96428 122.7
[M+H-H2O]+ 103.99838 116.7
[M+HCOO]- 165.99932 142.7
[M+CH3COO]- 180.01497 161.2
[M+Na-2H]- 141.97579 125.3
[M]+ 121.00057 117.9
[M]- 121.00167 117.9
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