CID 2774753

3-chloro-2,6-dimethoxy-5-nitrobenzoic acid

Structural Information

Molecular Formula
C9H8ClNO6
SMILES
COC1=C(C(=C(C=C1[N+](=O)[O-])Cl)OC)C(=O)O
InChI
InChI=1S/C9H8ClNO6/c1-16-7-4(10)3-5(11(14)15)8(17-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
InChIKey
DQYMZXRGXUJHLS-UHFFFAOYSA-N
Compound name
3-chloro-2,6-dimethoxy-5-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

39
Patents

261.00403 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.011306 147.8
[M+Na]+ 283.993248 157.2
[M-H]- 259.996754 151.1
[M+NH4]+ 279.037853 164.4
[M+K]+ 299.967188 151.1
[M+H-H2O]+ 244.001290 148.1
[M+HCOO]- 306.002231 167.5
[M+CH3COO]- 320.017881 186.5
[M+Na-2H]- 281.978696 152.7
[M]+ 261.00348142 152.6
[M]- 261.00457858 152.6
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