CID 27472

Butyl 2,4-dinitrophenyl carbonate

Structural Information

Molecular Formula
C11H12N2O7
SMILES
CCCCOC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H12N2O7/c1-2-3-6-19-11(14)20-10-5-4-8(12(15)16)7-9(10)13(17)18/h4-5,7H,2-3,6H2,1H3
InChIKey
UKVCWXQPMRARHZ-UHFFFAOYSA-N
Compound name
butyl (2,4-dinitrophenyl) carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.06445 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.071726 162.5
[M+Na]+ 307.053668 167.5
[M-H]- 283.057174 166.0
[M+NH4]+ 302.098273 176.5
[M+K]+ 323.027608 159.0
[M+H-H2O]+ 267.061710 164.3
[M+HCOO]- 329.062651 190.1
[M+CH3COO]- 343.078301 187.8
[M+Na-2H]- 305.039116 169.3
[M]+ 284.06390142 163.4
[M]- 284.06499858 163.4
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.