CID 80997

Benzoic acid, 4-nitro-, octyl ester

Structural Information

Molecular Formula
C15H21NO4
SMILES
CCCCCCCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C15H21NO4/c1-2-3-4-5-6-7-12-20-15(17)13-8-10-14(11-9-13)16(18)19/h8-11H,2-7,12H2,1H3
InChIKey
WHZYPQVZYYTVFW-UHFFFAOYSA-N
Compound name
octyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

279.14706 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.15434 168.0
[M+Na]+ 302.13628 172.6
[M-H]- 278.13978 170.8
[M+NH4]+ 297.18088 183.2
[M+K]+ 318.11022 166.3
[M+H-H2O]+ 262.14432 165.4
[M+HCOO]- 324.14526 191.4
[M+CH3COO]- 338.16091 195.1
[M+Na-2H]- 300.12173 171.9
[M]+ 279.14651 170.7
[M]- 279.14761 170.7
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