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 161.0
[M+Na]+ 316.11552 172.5
[M+NH4]+ 311.16012 173.0
[M+K]+ 332.08946 166.5
[M-H]- 292.11902 165.3
[M+Na-2H]- 314.10097 162.4
[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