CID 124219

Mollugin

Structural Information

Molecular Formula
C17H16O4
SMILES
CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C(=O)OC)O)C
InChI
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3
InChIKey
VLGATXOTCNBWIT-UHFFFAOYSA-N
Compound name
methyl 6-hydroxy-2,2-dimethylbenzo[h]chromene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

50
References

139
Patents

284.10486 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.11214 163.0
[M+Na]+ 307.09408 172.9
[M-H]- 283.09758 168.5
[M+NH4]+ 302.13868 181.4
[M+K]+ 323.06802 170.7
[M+H-H2O]+ 267.10212 156.5
[M+HCOO]- 329.10306 180.5
[M+CH3COO]- 343.11871 200.6
[M+Na-2H]- 305.07953 169.9
[M]+ 284.10431 166.9
[M]- 284.10541 166.9
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