CID 3011811

1-heptanone, 7-[4-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)phenoxy]-1-(5-methyl-2-thienyl)-

Structural Information

Molecular Formula
C23H29NO3S
SMILES
CC1=CC=C(S1)C(=O)CCCCCCOC2=CC=C(C=C2)C3=NC(CO3)(C)C
InChI
InChI=1S/C23H29NO3S/c1-17-9-14-21(28-17)20(25)8-6-4-5-7-15-26-19-12-10-18(11-13-19)22-24-23(2,3)16-27-22/h9-14H,4-8,15-16H2,1-3H3
InChIKey
HFNGFLMGBGDHMQ-UHFFFAOYSA-N
Compound name
7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenoxy]-1-(5-methylthiophen-2-yl)heptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.18683 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.19411 197.7
[M+Na]+ 422.17605 204.7
[M-H]- 398.17955 207.1
[M+NH4]+ 417.22065 212.5
[M+K]+ 438.14999 201.2
[M+H-H2O]+ 382.18409 190.7
[M+HCOO]- 444.18503 213.7
[M+CH3COO]- 458.20068 220.0
[M+Na-2H]- 420.16150 193.7
[M]+ 399.18628 205.7
[M]- 399.18738 205.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.