CID 477709

4-methyl-3-phenylcoumarin

Structural Information

Molecular Formula
C16H12O2
SMILES
CC1=C(C(=O)OC2=CC=CC=C12)C3=CC=CC=C3
InChI
InChI=1S/C16H12O2/c1-11-13-9-5-6-10-14(13)18-16(17)15(11)12-7-3-2-4-8-12/h2-10H,1H3
InChIKey
LQPDCTIPWIJXCR-UHFFFAOYSA-N
Compound name
4-methyl-3-phenylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

236.08372 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09100 149.7
[M+Na]+ 259.07294 160.2
[M-H]- 235.07644 158.9
[M+NH4]+ 254.11754 167.5
[M+K]+ 275.04688 156.8
[M+H-H2O]+ 219.08098 142.3
[M+HCOO]- 281.08192 173.0
[M+CH3COO]- 295.09757 163.9
[M+Na-2H]- 257.05839 158.5
[M]+ 236.08317 152.2
[M]- 236.08427 152.2
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