CID 5747985

Butyl 2,3-dihydroxy-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 152.7
[M+Na]+ 278.06350 159.4
[M-H]- 254.06700 154.1
[M+NH4]+ 273.10810 167.7
[M+K]+ 294.03744 153.6
[M+H-H2O]+ 238.07154 151.3
[M+HCOO]- 300.07248 174.7
[M+CH3COO]- 314.08813 184.2
[M+Na-2H]- 276.04895 157.0
[M]+ 255.07373 153.7
[M]- 255.07483 153.7
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.