CID 567162

4-nitrophenyl hexanoate

Structural Information

Molecular Formula
C12H15NO4
SMILES
CCCCCC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C12H15NO4/c1-2-3-4-5-12(14)17-11-8-6-10(7-9-11)13(15)16/h6-9H,2-5H2,1H3
InChIKey
OLRXUEYZKCCEKK-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

569
Patents

237.10011 Da
Monoisotopic Mass

3.4
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

literature stripe

Patent stripe

patents stripe