CID 78765

5081-42-5

Structural Information

Molecular Formula
C11H13NO7
SMILES
COC1=C(C(=C(C(=C1)C(=O)OC)[N+](=O)[O-])OC)OC
InChI
InChI=1S/C11H13NO7/c1-16-7-5-6(11(13)19-4)8(12(14)15)10(18-3)9(7)17-2/h5H,1-4H3
InChIKey
HCEIEWYPDCDNNU-UHFFFAOYSA-N
Compound name
methyl 3,4,5-trimethoxy-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

39
Patents

271.0692 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.07648 154.1
[M+Na]+ 294.05842 162.5
[M-H]- 270.06192 158.7
[M+NH4]+ 289.10302 170.2
[M+K]+ 310.03236 159.2
[M+H-H2O]+ 254.06646 152.3
[M+HCOO]- 316.06740 179.3
[M+CH3COO]- 330.08305 192.9
[M+Na-2H]- 292.04387 159.1
[M]+ 271.06865 160.7
[M]- 271.06975 160.7
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