CID 11735680

Heptan-2-yl 2-chloroacetate

Structural Information

Molecular Formula
C9H17ClO2
SMILES
CCCCCC(C)OC(=O)CCl
InChI
InChI=1S/C9H17ClO2/c1-3-4-5-6-8(2)12-9(11)7-10/h8H,3-7H2,1-2H3
InChIKey
GKOMRSJNZZXVMU-UHFFFAOYSA-N
Compound name
heptan-2-yl 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

192.0917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.098976 143.0
[M+Na]+ 215.080918 149.8
[M-H]- 191.084424 142.9
[M+NH4]+ 210.125523 163.6
[M+K]+ 231.054858 147.8
[M+H-H2O]+ 175.088960 139.1
[M+HCOO]- 237.089901 160.1
[M+CH3COO]- 251.105551 184.1
[M+Na-2H]- 213.066366 145.7
[M]+ 192.09115142 148.1
[M]- 192.09224858 148.1
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

patents stripe