CID 97116

3,4,5-trimethoxy-2-nitrobenzoic acid

Structural Information

Molecular Formula
C10H11NO7
SMILES
COC1=C(C(=C(C(=C1)C(=O)O)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C10H11NO7/c1-16-6-4-5(10(12)13)7(11(14)15)9(18-3)8(6)17-2/h4H,1-3H3,(H,12,13)
InChIKey
VPVAFLFJAAPHKI-UHFFFAOYSA-N
Compound name
3,4,5-trimethoxy-2-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

79
Patents

257.05356 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06084 149.2
[M+Na]+ 280.04278 157.5
[M-H]- 256.04628 152.5
[M+NH4]+ 275.08738 165.0
[M+K]+ 296.01672 153.5
[M+H-H2O]+ 240.05082 147.8
[M+HCOO]- 302.05176 173.2
[M+CH3COO]- 316.06741 187.9
[M+Na-2H]- 278.02823 154.3
[M]+ 257.05301 153.7
[M]- 257.05411 153.7
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

patents stripe