CID 4590861

156876-26-5

Structural Information

Molecular Formula
C10H8ClNO6
SMILES
CC(C1=CC2=C(C=C1[N+](=O)[O-])OCO2)OC(=O)Cl
InChI
InChI=1S/C10H8ClNO6/c1-5(18-10(11)13)6-2-8-9(17-4-16-8)3-7(6)12(14)15/h2-3,5H,4H2,1H3
InChIKey
LLQGXKKNTCFHEE-UHFFFAOYSA-N
Compound name
1-(6-nitro-1,3-benzodioxol-5-yl)ethyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

273.00403 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.01131 151.5
[M+Na]+ 295.99325 163.4
[M+NH4]+ 291.03785 158.4
[M+K]+ 311.96719 164.4
[M-H]- 271.99675 155.3
[M+Na-2H]- 293.97870 153.7
[M]+ 273.00348 154.3
[M]- 273.00458 154.3
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

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