CID 98905

Methyl 9-anthracenecarboxylate

Structural Information

Molecular Formula
C16H12O2
SMILES
COC(=O)C1=C2C=CC=CC2=CC3=CC=CC=C31
InChI
InChI=1S/C16H12O2/c1-18-16(17)15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15/h2-10H,1H3
InChIKey
PHOYNPDEAQEHQR-UHFFFAOYSA-N
Compound name
methyl anthracene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

47
Patents

236.08372 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09100 149.8
[M+Na]+ 259.07294 159.7
[M-H]- 235.07644 155.9
[M+NH4]+ 254.11754 169.8
[M+K]+ 275.04688 155.5
[M+H-H2O]+ 219.08098 142.8
[M+HCOO]- 281.08192 172.6
[M+CH3COO]- 295.09757 163.4
[M+Na-2H]- 257.05839 158.9
[M]+ 236.08317 153.2
[M]- 236.08427 153.2
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.