CID 84341

14309-42-3

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCCCCOC(=O)C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)13(15)16/h5-8H,2-4,9H2,1H3
InChIKey
BFKGHSXQYBELBN-UHFFFAOYSA-N
Compound name
pentyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

237.10011 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.5
[M+Na]+ 260.089328 159.3
[M-H]- 236.092834 156.9
[M+NH4]+ 255.133933 170.3
[M+K]+ 276.063268 153.8
[M+H-H2O]+ 220.097370 151.5
[M+HCOO]- 282.098311 177.8
[M+CH3COO]- 296.113961 186.0
[M+Na-2H]- 258.074776 159.0
[M]+ 237.09956142 155.1
[M]- 237.10065858 155.1
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