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]+ 280.11798 155.3
[M+Na]+ 302.09992 158.5
[M-H]- 278.10342 156.9
[M+NH4]+ 297.14452 173.9
[M+K]+ 318.07386 157.1
[M+H-H2O]+ 262.10796 152.7
[M+HCOO]- 324.10890 164.7
[M+CH3COO]- 338.12455 197.3
[M+Na-2H]- 300.08537 170.8
[M]+ 279.11015 158.8
[M]- 279.11125 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.