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

36
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

literature stripe

Patent stripe

patents stripe