CID 43087

59820-83-6

Structural Information

Molecular Formula
C9H9NO4
SMILES
CC1=CC2=C(C=C1[N+](=O)[O-])OCCO2
InChI
InChI=1S/C9H9NO4/c1-6-4-8-9(14-3-2-13-8)5-7(6)10(11)12/h4-5H,2-3H2,1H3
InChIKey
IOIVECGQHFGMMC-UHFFFAOYSA-N
Compound name
7-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

195.05316 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.06044 136.9
[M+Na]+ 218.04238 144.1
[M-H]- 194.04588 142.9
[M+NH4]+ 213.08698 153.9
[M+K]+ 234.01632 141.0
[M+H-H2O]+ 178.05042 135.5
[M+HCOO]- 240.05136 158.1
[M+CH3COO]- 254.06701 177.7
[M+Na-2H]- 216.02783 147.8
[M]+ 195.05261 136.6
[M]- 195.05371 136.6
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