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]+ 296.112876 166.1
[M+Na]+ 318.094818 171.1
[M-H]- 294.098324 168.1
[M+NH4]+ 313.139423 179.7
[M+K]+ 334.068758 165.4
[M+H-H2O]+ 278.102860 163.9
[M+HCOO]- 340.103801 187.8
[M+CH3COO]- 354.119451 194.4
[M+Na-2H]- 316.080266 168.8
[M]+ 295.10505142 168.3
[M]- 295.10614858 168.3
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.