CID 97533

Benzyl alcohol, p-nitro-, benzoate

Structural Information

Molecular Formula
C14H11NO4
SMILES
C1=CC=C(C=C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C14H11NO4/c16-14(12-4-2-1-3-5-12)19-10-11-6-8-13(9-7-11)15(17)18/h1-9H,10H2
InChIKey
CRTADXBPEXSZLH-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

19
Patents

257.06882 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.076096 156.0
[M+Na]+ 280.058038 161.7
[M-H]- 256.061544 162.6
[M+NH4]+ 275.102643 171.3
[M+K]+ 296.031978 155.3
[M+H-H2O]+ 240.066080 152.6
[M+HCOO]- 302.067021 181.0
[M+CH3COO]- 316.082671 187.9
[M+Na-2H]- 278.043486 162.9
[M]+ 257.06827142 155.6
[M]- 257.06936858 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe