CID 182049

Rutacultin

Structural Information

Molecular Formula
C16H18O4
SMILES
CC(C)(C=C)C1=CC2=CC(=C(C=C2OC1=O)OC)OC
InChI
InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3
InChIKey
IPLJDPYEDULBAK-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-3-(2-methylbut-3-en-2-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

274.1205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 160.0
[M+Na]+ 297.10972 170.3
[M-H]- 273.11322 166.1
[M+NH4]+ 292.15432 176.9
[M+K]+ 313.08366 168.8
[M+H-H2O]+ 257.11776 153.9
[M+HCOO]- 319.11870 180.8
[M+CH3COO]- 333.13435 201.7
[M+Na-2H]- 295.09517 166.9
[M]+ 274.11995 167.3
[M]- 274.12105 167.3
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