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

22
Patents

237.10011 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.10739 153.5
[M+Na]+ 260.08933 159.3
[M-H]- 236.09283 156.9
[M+NH4]+ 255.13393 170.3
[M+K]+ 276.06327 153.8
[M+H-H2O]+ 220.09737 151.5
[M+HCOO]- 282.09831 177.8
[M+CH3COO]- 296.11396 186.0
[M+Na-2H]- 258.07478 159.0
[M]+ 237.09956 155.1
[M]- 237.10066 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