CID 2825049

Methyl 10-nitro-9-anthracenecarboxylate

Structural Information

Molecular Formula
C16H11NO4
SMILES
COC(=O)C1=C2C=CC=CC2=C(C3=CC=CC=C31)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO4/c1-21-16(18)14-10-6-2-4-8-12(10)15(17(19)20)13-9-5-3-7-11(13)14/h2-9H,1H3
InChIKey
YSHFHBRPADLINZ-UHFFFAOYSA-N
Compound name
methyl 10-nitroanthracene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.06882 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.076096 159.1
[M+Na]+ 304.058038 167.6
[M-H]- 280.061544 165.1
[M+NH4]+ 299.102643 176.1
[M+K]+ 320.031978 160.1
[M+H-H2O]+ 264.066080 156.1
[M+HCOO]- 326.067021 182.6
[M+CH3COO]- 340.082671 195.7
[M+Na-2H]- 302.043486 168.6
[M]+ 281.06827142 161.6
[M]- 281.06936858 161.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.