CID 139499

13565-36-1

Structural Information

Molecular Formula
C13H19NO3
SMILES
CCCCCCCOC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C13H19NO3/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16/h7-10H,2-6,11H2,1H3
InChIKey
AVDKYVSWJDZALX-UHFFFAOYSA-N
Compound name
1-heptoxy-4-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

237.13649 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.14377 156.5
[M+Na]+ 260.12571 161.9
[M-H]- 236.12921 159.6
[M+NH4]+ 255.17031 173.5
[M+K]+ 276.09965 155.8
[M+H-H2O]+ 220.13375 154.3
[M+HCOO]- 282.13469 181.1
[M+CH3COO]- 296.15034 188.1
[M+Na-2H]- 258.11116 162.5
[M]+ 237.13594 158.6
[M]- 237.13704 158.6
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