CID 4128411

Hexyl 3-nitrophthalate

Structural Information

Molecular Formula
C14H17NO6
SMILES
CCCCCCOC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C14H17NO6/c1-2-3-4-5-9-21-14(18)10-7-6-8-11(15(19)20)12(10)13(16)17/h6-8H,2-5,9H2,1H3,(H,16,17)
InChIKey
FWUSXYVWULBBBO-UHFFFAOYSA-N
Compound name
2-hexoxycarbonyl-6-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.1056 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11288 165.1
[M+Na]+ 318.09482 175.3
[M+NH4]+ 313.13942 169.8
[M+K]+ 334.06876 173.9
[M-H]- 294.09832 165.3
[M+Na-2H]- 316.08027 167.6
[M]+ 295.10505 166.1
[M]- 295.10615 166.1
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

No patent data available for this compound.