CID 5271181

Chembl163260

Structural Information

Molecular Formula
C21H28ClNO4
SMILES
CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)C(=O)OC)Cl
InChI
InChI=1S/C21H28ClNO4/c1-4-18-16(19(5-2)27-23-18)10-8-6-7-9-13-26-20-12-11-15(14-17(20)22)21(24)25-3/h11-12,14H,4-10,13H2,1-3H3
InChIKey
LRPHBBDPAZTVFK-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-[6-(3,5-diethyl-1,2-oxazol-4-yl)hexoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1707 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.17798 196.6
[M+Na]+ 416.15992 204.2
[M-H]- 392.16342 202.3
[M+NH4]+ 411.20452 208.5
[M+K]+ 432.13386 200.1
[M+H-H2O]+ 376.16796 188.5
[M+HCOO]- 438.16890 212.5
[M+CH3COO]- 452.18455 221.1
[M+Na-2H]- 414.14537 194.7
[M]+ 393.17015 207.9
[M]- 393.17125 207.9
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.