CID 54695440

Nsc372922

Structural Information

Molecular Formula
C21H28O4
SMILES
CCCCCCCCCCCC(=O)C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C21H28O4/c1-2-3-4-5-6-7-8-9-10-14-17(22)19-20(23)16-13-11-12-15-18(16)25-21(19)24/h11-13,15,23H,2-10,14H2,1H3
InChIKey
OTTOCAVLPLGCBR-UHFFFAOYSA-N
Compound name
3-dodecanoyl-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.19876 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.20604 185.0
[M+Na]+ 367.18798 191.0
[M-H]- 343.19148 187.9
[M+NH4]+ 362.23258 197.6
[M+K]+ 383.16192 187.2
[M+H-H2O]+ 327.19602 177.2
[M+HCOO]- 389.19696 203.0
[M+CH3COO]- 403.21261 213.3
[M+Na-2H]- 365.17343 187.0
[M]+ 344.19821 191.5
[M]- 344.19931 191.5
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

No patent data available for this compound.