CID 89779

Methyl 3,5-dinitrosalicylate

Structural Information

Molecular Formula
C8H6N2O7
SMILES
COC(=O)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O
InChI
InChI=1S/C8H6N2O7/c1-17-8(12)5-2-4(9(13)14)3-6(7(5)11)10(15)16/h2-3,11H,1H3
InChIKey
UMELTKSLWXJXNZ-UHFFFAOYSA-N
Compound name
methyl 2-hydroxy-3,5-dinitrobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

91
Patents

242.0175 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.02478 146.1
[M+Na]+ 265.00672 152.9
[M-H]- 241.01022 149.2
[M+NH4]+ 260.05132 160.7
[M+K]+ 280.98066 144.2
[M+H-H2O]+ 225.01476 149.0
[M+HCOO]- 287.01570 170.5
[M+CH3COO]- 301.03135 178.0
[M+Na-2H]- 262.99217 153.6
[M]+ 242.01695 144.8
[M]- 242.01805 144.8
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