CID 175735

Orthobenzoic acid, p-nitro-, cyclic ester with 2-tert-butyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C15H19NO5
SMILES
CC(C)(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H19NO5/c1-13(2,3)14-8-19-15(20-9-14,21-10-14)11-4-6-12(7-5-11)16(17)18/h4-7H,8-10H2,1-3H3
InChIKey
VVPKWRHWBOSLMT-UHFFFAOYSA-N
Compound name
4-tert-butyl-1-(4-nitrophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

293.1263 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13358 160.2
[M+Na]+ 316.11552 163.9
[M-H]- 292.11902 162.0
[M+NH4]+ 311.16012 178.6
[M+K]+ 332.08946 162.4
[M+H-H2O]+ 276.12356 158.2
[M+HCOO]- 338.12450 168.8
[M+CH3COO]- 352.14015 199.1
[M+Na-2H]- 314.10097 178.0
[M]+ 293.12575 164.3
[M]- 293.12685 164.3
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

patents stripe