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

25
Patents

237.13649 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 156.5
[M+Na]+ 260.125708 161.9
[M-H]- 236.129214 159.6
[M+NH4]+ 255.170313 173.5
[M+K]+ 276.099648 155.8
[M+H-H2O]+ 220.133750 154.3
[M+HCOO]- 282.134691 181.1
[M+CH3COO]- 296.150341 188.1
[M+Na-2H]- 258.111156 162.5
[M]+ 237.13594142 158.6
[M]- 237.13703858 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