CID 12848749

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

Structural Information

Molecular Formula
C8H6ClNO5
SMILES
COC1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H6ClNO5/c1-15-7-3-5(9)6(10(13)14)2-4(7)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
RSBXOVZBSUWTCT-UHFFFAOYSA-N
Compound name
4-chloro-2-methoxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
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 141.3
[M+Na]+ 253.98267 150.4
[M-H]- 229.98617 144.3
[M+NH4]+ 249.02727 158.8
[M+K]+ 269.95661 143.9
[M+H-H2O]+ 213.99071 141.7
[M+HCOO]- 275.99165 161.1
[M+CH3COO]- 290.00730 180.1
[M+Na-2H]- 251.96812 147.0
[M]+ 230.99290 144.0
[M]- 230.99400 144.0
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