CID 175734

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

Structural Information

Molecular Formula
C14H17NO5
SMILES
CC(C)C12COC(OC1)(OC2)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C14H17NO5/c1-10(2)13-7-18-14(19-8-13,20-9-13)11-3-5-12(6-4-11)15(16)17/h3-6,10H,7-9H2,1-2H3
InChIKey
XNMVSAPFRBBWAD-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-4-propan-2-yl-2,6,7-trioxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.1107 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.117976 155.3
[M+Na]+ 302.099918 158.5
[M-H]- 278.103424 156.9
[M+NH4]+ 297.144523 173.9
[M+K]+ 318.073858 157.1
[M+H-H2O]+ 262.107960 152.7
[M+HCOO]- 324.108901 164.7
[M+CH3COO]- 338.124551 197.3
[M+Na-2H]- 300.085366 170.8
[M]+ 279.11015142 158.8
[M]- 279.11124858 158.8
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.