CID 591313

Benzoic acid, 4-nitro-, 2-ethylhexyl ester

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCCCC(CC)COC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C15H21NO4/c1-3-5-6-12(4-2)11-20-15(17)13-7-9-14(10-8-13)16(18)19/h7-10,12H,3-6,11H2,1-2H3
InChIKey
NPSJHQMIVNJLNN-UHFFFAOYSA-N
Compound name
2-ethylhexyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10298
Patents

279.14706 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.154336 167.7
[M+Na]+ 302.136278 171.9
[M-H]- 278.139784 170.5
[M+NH4]+ 297.180883 182.7
[M+K]+ 318.110218 166.3
[M+H-H2O]+ 262.144320 165.2
[M+HCOO]- 324.145261 190.0
[M+CH3COO]- 338.160911 195.8
[M+Na-2H]- 300.121726 170.4
[M]+ 279.14651142 169.7
[M]- 279.14760858 169.7
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