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

6
Patents

293.1263 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.133576 160.2
[M+Na]+ 316.115518 163.9
[M-H]- 292.119024 162.0
[M+NH4]+ 311.160123 178.6
[M+K]+ 332.089458 162.4
[M+H-H2O]+ 276.123560 158.2
[M+HCOO]- 338.124501 168.8
[M+CH3COO]- 352.140151 199.1
[M+Na-2H]- 314.100966 178.0
[M]+ 293.12575142 164.3
[M]- 293.12684858 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