CID 103457

2-chlorooctanoyl chloride

Structural Information

Molecular Formula
C8H14Cl2O
SMILES
CCCCCCC(C(=O)Cl)Cl
InChI
InChI=1S/C8H14Cl2O/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6H2,1H3
InChIKey
GTQMRKYASBKZSK-UHFFFAOYSA-N
Compound name
2-chlorooctanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

196.04218 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.04946 140.4
[M+Na]+ 219.03140 147.9
[M-H]- 195.03490 139.9
[M+NH4]+ 214.07600 161.1
[M+K]+ 235.00534 143.9
[M+H-H2O]+ 179.03944 137.7
[M+HCOO]- 241.04038 152.6
[M+CH3COO]- 255.05603 184.7
[M+Na-2H]- 217.01685 143.0
[M]+ 196.04163 144.6
[M]- 196.04273 144.6
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