CID 58056370

2-chloro-5-methoxy-4-nitrobenzoic acid

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
COC1=C(C=C(C(=C1)C(=O)O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO5/c1-15-7-2-4(8(11)12)5(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
OJMMHUJTCVSTMS-UHFFFAOYSA-N
Compound name
2-chloro-5-methoxy-4-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

58
Patents

230.99345 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.00073 141.2
[M+Na]+ 253.98267 154.6
[M+NH4]+ 249.02727 148.2
[M+K]+ 269.95661 152.7
[M-H]- 229.98617 142.8
[M+Na-2H]- 251.96812 146.1
[M]+ 230.99290 143.6
[M]- 230.99400 143.6
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