CID 69119

Dimethyl 4-nitrophthalate

Structural Information

Molecular Formula
C10H9NO6
SMILES
COC(=O)C1=C(C=C(C=C1)[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C10H9NO6/c1-16-9(12)7-4-3-6(11(14)15)5-8(7)10(13)17-2/h3-5H,1-2H3
InChIKey
XWBDWELWBUWSNI-UHFFFAOYSA-N
Compound name
dimethyl 4-nitrobenzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

168
Patents

239.04298 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.05026 146.6
[M+Na]+ 262.03220 154.0
[M-H]- 238.03570 150.9
[M+NH4]+ 257.07680 163.4
[M+K]+ 278.00614 150.1
[M+H-H2O]+ 222.04024 145.1
[M+HCOO]- 284.04118 171.3
[M+CH3COO]- 298.05683 184.4
[M+Na-2H]- 260.01765 151.9
[M]+ 239.04243 149.3
[M]- 239.04353 149.3
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