CID 85460

16498-20-7

Structural Information

Molecular Formula
C8H7NO4
SMILES
C1COC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H7NO4/c10-9(11)6-1-2-7-8(5-6)13-4-3-12-7/h1-2,5H,3-4H2
InChIKey
MQSGCURTKWHBRX-UHFFFAOYSA-N
Compound name
6-nitro-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

181.0375 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.044776 131.8
[M+Na]+ 204.026718 138.6
[M-H]- 180.030224 137.6
[M+NH4]+ 199.071323 149.1
[M+K]+ 220.000658 135.7
[M+H-H2O]+ 164.034760 130.4
[M+HCOO]- 226.035701 153.5
[M+CH3COO]- 240.051351 173.5
[M+Na-2H]- 202.012166 144.0
[M]+ 181.03695142 130.8
[M]- 181.03804858 130.8
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