CID 235651

Methyl 5-chloro-2-hydroxy-3-nitrobenzoate

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
COC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O
InChI
InChI=1S/C8H6ClNO5/c1-15-8(12)5-2-4(9)3-6(7(5)11)10(13)14/h2-3,11H,1H3
InChIKey
FIUDEVZDUKTMAC-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-hydroxy-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

230.99345 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00073 141.4
[M+Na]+ 253.98267 150.6
[M-H]- 229.98617 144.6
[M+NH4]+ 249.02727 159.1
[M+K]+ 269.95661 144.2
[M+H-H2O]+ 213.99071 141.9
[M+HCOO]- 275.99165 161.4
[M+CH3COO]- 290.00730 179.4
[M+Na-2H]- 251.96812 147.2
[M]+ 230.99290 144.1
[M]- 230.99400 144.1
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