CID 21487847

5-methylhexyl carbonochloridate

Structural Information

Molecular Formula
C8H15ClO2
SMILES
CC(C)CCCCOC(=O)Cl
InChI
InChI=1S/C8H15ClO2/c1-7(2)5-3-4-6-11-8(9)10/h7H,3-6H2,1-2H3
InChIKey
DVZFCEUGGUIDGR-UHFFFAOYSA-N
Compound name
5-methylhexyl carbonochloridate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

178.07605 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.08333 138.3
[M+Na]+ 201.06527 145.4
[M-H]- 177.06877 138.4
[M+NH4]+ 196.10987 159.5
[M+K]+ 217.03921 143.7
[M+H-H2O]+ 161.07331 134.6
[M+HCOO]- 223.07425 155.7
[M+CH3COO]- 237.08990 181.2
[M+Na-2H]- 199.05072 141.5
[M]+ 178.07550 143.0
[M]- 178.07660 143.0
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