CID 455268

Tgg-ii-44a

Structural Information

Molecular Formula
C19H23NO3
SMILES
CC1=CC2=C(C=C1OC)C(C(=O)C=C2C)(C)C3=NC(CO3)(C)C
InChI
InChI=1S/C19H23NO3/c1-11-8-16(21)19(5,17-20-18(3,4)10-23-17)14-9-15(22-6)12(2)7-13(11)14/h7-9H,10H2,1-6H3
InChIKey
KGXWLBJTYARTBP-UHFFFAOYSA-N
Compound name
1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-methoxy-1,4,6-trimethylnaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 169.9
[M+Na]+ 336.15702 181.5
[M-H]- 312.16052 178.2
[M+NH4]+ 331.20162 189.9
[M+K]+ 352.13096 178.8
[M+H-H2O]+ 296.16506 163.6
[M+HCOO]- 358.16600 188.9
[M+CH3COO]- 372.18165 209.5
[M+Na-2H]- 334.14247 173.2
[M]+ 313.16725 175.4
[M]- 313.16835 175.4
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.