CID 313230

4-nitro-3-pentadecylphenol

Structural Information

Molecular Formula
C21H35NO3
SMILES
CCCCCCCCCCCCCCCC1=C(C=CC(=C1)O)[N+](=O)[O-]
InChI
InChI=1S/C21H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-18-20(23)16-17-21(19)22(24)25/h16-18,23H,2-15H2,1H3
InChIKey
FMCPBIUWCHGIMT-UHFFFAOYSA-N
Compound name
4-nitro-3-pentadecylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

349.2617 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.26898 190.3
[M+Na]+ 372.25092 201.1
[M+NH4]+ 367.29552 196.4
[M+K]+ 388.22486 194.8
[M-H]- 348.25442 192.8
[M+Na-2H]- 370.23637 193.1
[M]+ 349.26115 192.4
[M]- 349.26225 192.4
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