CID 5747974

Butyl 3,4-dihydroxy-5-nitrobenzoate

Structural Information

Molecular Formula
C11H13NO6
SMILES
CCCCOC(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]
InChI
InChI=1S/C11H13NO6/c1-2-3-4-18-11(15)7-5-8(12(16)17)10(14)9(13)6-7/h5-6,13-14H,2-4H2,1H3
InChIKey
CQCMPUPIHNURLC-UHFFFAOYSA-N
Compound name
butyl 3,4-dihydroxy-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

255.07428 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.08156 153.3
[M+Na]+ 278.06350 164.2
[M+NH4]+ 273.10810 158.5
[M+K]+ 294.03744 163.2
[M-H]- 254.06700 153.6
[M+Na-2H]- 276.04895 156.1
[M]+ 255.07373 154.4
[M]- 255.07483 154.4
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