CID 109224

3,7-dimethyloctyl formate

Structural Information

Molecular Formula
C11H22O2
SMILES
CC(C)CCCC(C)CCOC=O
InChI
InChI=1S/C11H22O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h9-11H,4-8H2,1-3H3
InChIKey
AGARWNGUJKCDII-UHFFFAOYSA-N
Compound name
3,7-dimethyloctyl formate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

524
Patents

186.16199 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 147.2
[M+Na]+ 209.15121 152.2
[M-H]- 185.15471 146.8
[M+NH4]+ 204.19581 167.1
[M+K]+ 225.12515 152.0
[M+H-H2O]+ 169.15925 142.0
[M+HCOO]- 231.16019 168.1
[M+CH3COO]- 245.17584 187.0
[M+Na-2H]- 207.13666 149.1
[M]+ 186.16144 151.3
[M]- 186.16254 151.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe