CID 77729

2,6-dinitro-4-nonylphenol

Structural Information

Molecular Formula
C15H22N2O5
SMILES
CCCCCCCCCC1=CC(=C(C(=C1)[N+](=O)[O-])O)[N+](=O)[O-]
InChI
InChI=1S/C15H22N2O5/c1-2-3-4-5-6-7-8-9-12-10-13(16(19)20)15(18)14(11-12)17(21)22/h10-11,18H,2-9H2,1H3
InChIKey
JWXOAOUZIHUGMP-UHFFFAOYSA-N
Compound name
2,6-dinitro-4-nonylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

310.15286 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16014 176.4
[M+Na]+ 333.14208 180.6
[M-H]- 309.14558 178.1
[M+NH4]+ 328.18668 192.0
[M+K]+ 349.11602 169.3
[M+H-H2O]+ 293.15012 178.2
[M+HCOO]- 355.15106 209.5
[M+CH3COO]- 369.16671 195.8
[M+Na-2H]- 331.12753 180.8
[M]+ 310.15231 176.3
[M]- 310.15341 176.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe