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 166.1
[M+Na]+ 318.09482 171.1
[M-H]- 294.09832 168.1
[M+NH4]+ 313.13942 179.7
[M+K]+ 334.06876 165.4
[M+H-H2O]+ 278.10286 163.9
[M+HCOO]- 340.10380 187.8
[M+CH3COO]- 354.11945 194.4
[M+Na-2H]- 316.08027 168.8
[M]+ 295.10505 168.3
[M]- 295.10615 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.