CID 3011816

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

Structural Information

Molecular Formula
C21H24ClNO3S
SMILES
CC1=CC=C(S1)C(=O)CCCCCCOC2=C(C=C(C=C2)C3=NCCO3)Cl
InChI
InChI=1S/C21H24ClNO3S/c1-15-7-10-20(27-15)18(24)6-4-2-3-5-12-25-19-9-8-16(14-17(19)22)21-23-11-13-26-21/h7-10,14H,2-6,11-13H2,1H3
InChIKey
MFLRLCSOADAHET-UHFFFAOYSA-N
Compound name
7-[2-chloro-4-(4,5-dihydro-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

405.11655 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.12383 199.1
[M+Na]+ 428.10577 206.7
[M-H]- 404.10927 208.6
[M+NH4]+ 423.15037 212.5
[M+K]+ 444.07971 201.8
[M+H-H2O]+ 388.11381 192.1
[M+HCOO]- 450.11475 211.0
[M+CH3COO]- 464.13040 218.2
[M+Na-2H]- 426.09122 193.8
[M]+ 405.11600 208.0
[M]- 405.11710 208.0
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.