CID 59764545

1032903-62-0

Structural Information

Molecular Formula
C15H16N2O3
SMILES
CC1=CC(=C(C=C1C2=CC=NC=C2)OC(C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H16N2O3/c1-10(2)20-15-9-13(12-4-6-16-7-5-12)11(3)8-14(15)17(18)19/h4-10H,1-3H3
InChIKey
FGDOUMVPHJHSCK-UHFFFAOYSA-N
Compound name
4-(2-methyl-4-nitro-5-propan-2-yloxyphenyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

272.1161 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 161.5
[M+Na]+ 295.105318 168.4
[M-H]- 271.108824 167.3
[M+NH4]+ 290.149923 175.6
[M+K]+ 311.079258 161.6
[M+H-H2O]+ 255.113360 157.6
[M+HCOO]- 317.114301 184.4
[M+CH3COO]- 331.129951 195.4
[M+Na-2H]- 293.090766 166.9
[M]+ 272.11555142 162.1
[M]- 272.11664858 162.1
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