CID 221471

4-nonylphenyl acetate

Structural Information

Molecular Formula
C17H26O2
SMILES
CCCCCCCCCC1=CC=C(C=C1)OC(=O)C
InChI
InChI=1S/C17H26O2/c1-3-4-5-6-7-8-9-10-16-11-13-17(14-12-16)19-15(2)18/h11-14H,3-10H2,1-2H3
InChIKey
MVFMIAHEQSHOCH-UHFFFAOYSA-N
Compound name
(4-nonylphenyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

238
Patents

262.19327 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.200546 166.2
[M+Na]+ 285.182488 171.2
[M-H]- 261.185994 168.8
[M+NH4]+ 280.227093 183.2
[M+K]+ 301.156428 168.3
[M+H-H2O]+ 245.190530 159.2
[M+HCOO]- 307.191471 187.8
[M+CH3COO]- 321.207121 199.9
[M+Na-2H]- 283.167936 168.1
[M]+ 262.19272142 170.9
[M]- 262.19381858 170.9
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