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

64
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 154.8
[M+NH4]+ 249.02727 148.3
[M+K]+ 269.95661 152.8
[M-H]- 229.98617 142.9
[M+Na-2H]- 251.96812 146.3
[M]+ 230.99290 143.7
[M]- 230.99400 143.7
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

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