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
1
Annotation Hits

0
References

23
Patents

192.0917 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.09898 143.0
[M+Na]+ 215.08092 149.8
[M-H]- 191.08442 142.9
[M+NH4]+ 210.12552 163.6
[M+K]+ 231.05486 147.8
[M+H-H2O]+ 175.08896 139.1
[M+HCOO]- 237.08990 160.1
[M+CH3COO]- 251.10555 184.1
[M+Na-2H]- 213.06637 145.7
[M]+ 192.09115 148.1
[M]- 192.09225 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