CID 5375166

Suberenol

Structural Information

Molecular Formula
C15H16O4
SMILES
CC(C)(/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC)O
InChI
InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-14(16)19-13(10)9-12(11)18-3/h4-9,17H,1-3H3/b7-6+
InChIKey
LNFVZUMSDAIQDQ-VOTSOKGWSA-N
Compound name
6-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

260.10486 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.112136 156.6
[M+Na]+ 283.094078 166.2
[M-H]- 259.097584 161.2
[M+NH4]+ 278.138683 173.2
[M+K]+ 299.068018 163.9
[M+H-H2O]+ 243.102120 150.8
[M+HCOO]- 305.103061 176.3
[M+CH3COO]- 319.118711 194.3
[M+Na-2H]- 281.079526 164.2
[M]+ 260.10431142 161.3
[M]- 260.10540858 161.3
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