CID 420884

23305-76-2

Structural Information

Molecular Formula
C16H12N2O8
SMILES
COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])C2=C(C=C(C=C2)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C16H12N2O8/c1-25-15(19)13-7-9(17(21)22)3-5-11(13)12-6-4-10(18(23)24)8-14(12)16(20)26-2/h3-8H,1-2H3
InChIKey
DGANXQLLXWERMX-UHFFFAOYSA-N
Compound name
methyl 2-(2-methoxycarbonyl-4-nitrophenyl)-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.05936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06664 179.4
[M+Na]+ 383.04858 184.0
[M-H]- 359.05208 186.2
[M+NH4]+ 378.09318 189.2
[M+K]+ 399.02252 174.9
[M+H-H2O]+ 343.05662 179.5
[M+HCOO]- 405.05756 202.9
[M+CH3COO]- 419.07321 202.5
[M+Na-2H]- 381.03403 184.4
[M]+ 360.05881 180.1
[M]- 360.05991 180.1
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