CID 381428

Nsc668016

Structural Information

Molecular Formula
C15H23Cl3O4
SMILES
CCCOC(C)OCCC#CCC(C)OC(=O)CC(Cl)(Cl)Cl
InChI
InChI=1S/C15H23Cl3O4/c1-4-9-20-13(3)21-10-7-5-6-8-12(2)22-14(19)11-15(16,17)18/h12-13H,4,7-11H2,1-3H3
InChIKey
FRMWUTYHVZATCK-UHFFFAOYSA-N
Compound name
7-(1-propoxyethoxy)hept-4-yn-2-yl 3,3,3-trichloropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.0662 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07348 175.1
[M+Na]+ 395.05542 183.3
[M-H]- 371.05892 173.5
[M+NH4]+ 390.10002 188.0
[M+K]+ 411.02936 177.9
[M+H-H2O]+ 355.06346 166.9
[M+HCOO]- 417.06440 175.6
[M+CH3COO]- 431.08005 217.0
[M+Na-2H]- 393.04087 173.7
[M]+ 372.06565 178.5
[M]- 372.06675 178.5
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.