CID 43275044

5-nitro-2-(pentyloxy)benzoic acid

Structural Information

Molecular Formula
C12H15NO5
SMILES
CCCCCOC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C12H15NO5/c1-2-3-4-7-18-11-6-5-9(13(16)17)8-10(11)12(14)15/h5-6,8H,2-4,7H2,1H3,(H,14,15)
InChIKey
MGKBBHUHDLWHHV-UHFFFAOYSA-N
Compound name
5-nitro-2-pentoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

253.09502 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.102296 155.3
[M+Na]+ 276.084238 161.3
[M-H]- 252.087744 157.6
[M+NH4]+ 271.128843 170.9
[M+K]+ 292.058178 155.5
[M+H-H2O]+ 236.092280 153.5
[M+HCOO]- 298.093221 178.3
[M+CH3COO]- 312.108871 187.2
[M+Na-2H]- 274.069686 160.0
[M]+ 253.09447142 156.9
[M]- 253.09556858 156.9
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