CID 42033

3-ethyl-2-hydroxy-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H9NO5
SMILES
CCC1=C(C(=CC(=C1)[N+](=O)[O-])C(=O)O)O
InChI
InChI=1S/C9H9NO5/c1-2-5-3-6(10(14)15)4-7(8(5)11)9(12)13/h3-4,11H,2H2,1H3,(H,12,13)
InChIKey
HCTUJBJPTSWPHQ-UHFFFAOYSA-N
Compound name
3-ethyl-2-hydroxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

211.04807 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.05535 140.0
[M+Na]+ 234.03729 147.8
[M-H]- 210.04079 141.8
[M+NH4]+ 229.08189 156.9
[M+K]+ 250.01123 141.9
[M+H-H2O]+ 194.04533 139.4
[M+HCOO]- 256.04627 162.6
[M+CH3COO]- 270.06192 176.6
[M+Na-2H]- 232.02274 145.3
[M]+ 211.04752 139.1
[M]- 211.04862 139.1
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