CID 5051696

Ar-d45 dimethyl 4,5-phenanthrenedicarboxylate

Structural Information

Molecular Formula
C18H14O4
SMILES
COC(=O)C1=CC=CC2=C1C3=C(C=CC=C3C(=O)OC)C=C2
InChI
InChI=1S/C18H14O4/c1-21-17(19)13-7-3-5-11-9-10-12-6-4-8-14(18(20)22-2)16(12)15(11)13/h3-10H,1-2H3
InChIKey
NFLMOBWVQTWVJO-UHFFFAOYSA-N
Compound name
dimethyl phenanthrene-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

294.0892 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.09648 164.5
[M+Na]+ 317.07842 174.1
[M-H]- 293.08192 170.6
[M+NH4]+ 312.12302 182.0
[M+K]+ 333.05236 170.8
[M+H-H2O]+ 277.08646 157.0
[M+HCOO]- 339.08740 186.1
[M+CH3COO]- 353.10305 203.9
[M+Na-2H]- 315.06387 170.7
[M]+ 294.08865 170.4
[M]- 294.08975 170.4
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