CID 86502

Einecs 241-116-3

Structural Information

Molecular Formula
C11H11NO5
SMILES
CC(=CC1=CC2=C(C(=C1)OC)OCO2)[N+](=O)[O-]
InChI
InChI=1S/C11H11NO5/c1-7(12(13)14)3-8-4-9(15-2)11-10(5-8)16-6-17-11/h3-5H,6H2,1-2H3
InChIKey
URIZGFKLZDNSIH-UHFFFAOYSA-N
Compound name
4-methoxy-6-(2-nitroprop-1-enyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.06372 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.070996 150.4
[M+Na]+ 260.052938 157.4
[M-H]- 236.056444 156.3
[M+NH4]+ 255.097543 167.4
[M+K]+ 276.026878 154.0
[M+H-H2O]+ 220.060980 149.6
[M+HCOO]- 282.061921 172.4
[M+CH3COO]- 296.077571 184.5
[M+Na-2H]- 258.038386 157.9
[M]+ 237.06317142 152.6
[M]- 237.06426858 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.