CID 253531

3-butoxy-4-nitrobenzoic acid

Structural Information

Molecular Formula
C11H13NO5
SMILES
CCCCOC1=C(C=CC(=C1)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO5/c1-2-3-6-17-10-7-8(11(13)14)4-5-9(10)12(15)16/h4-5,7H,2-3,6H2,1H3,(H,13,14)
InChIKey
RITZSLUFIIRTTQ-UHFFFAOYSA-N
Compound name
3-butoxy-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

239.07938 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.08666 150.5
[M+Na]+ 262.06860 156.9
[M-H]- 238.07210 152.9
[M+NH4]+ 257.11320 166.6
[M+K]+ 278.04254 151.4
[M+H-H2O]+ 222.07664 148.8
[M+HCOO]- 284.07758 173.8
[M+CH3COO]- 298.09323 184.1
[M+Na-2H]- 260.05405 155.6
[M]+ 239.07883 151.7
[M]- 239.07993 151.7
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