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

4
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 193.7
[M+Na]+ 372.25092 196.0
[M-H]- 348.25442 194.1
[M+NH4]+ 367.29552 205.7
[M+K]+ 388.22486 187.1
[M+H-H2O]+ 332.25896 190.3
[M+HCOO]- 394.25990 214.0
[M+CH3COO]- 408.27555 210.6
[M+Na-2H]- 370.23637 194.3
[M]+ 349.26115 197.0
[M]- 349.26225 197.0
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