CID 56936009

7-methyloctyl 5-methylhexanoate

Structural Information

Molecular Formula
C16H32O2
SMILES
CC(C)CCCCCCOC(=O)CCCC(C)C
InChI
InChI=1S/C16H32O2/c1-14(2)10-7-5-6-8-13-18-16(17)12-9-11-15(3)4/h14-15H,5-13H2,1-4H3
InChIKey
BPHQSJWFIXIDDC-UHFFFAOYSA-N
Compound name
7-methyloctyl 5-methylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

256.24023 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.247506 170.9
[M+Na]+ 279.229448 173.7
[M-H]- 255.232954 169.7
[M+NH4]+ 274.274053 188.0
[M+K]+ 295.203388 172.6
[M+H-H2O]+ 239.237490 164.8
[M+HCOO]- 301.238431 189.1
[M+CH3COO]- 315.254081 202.2
[M+Na-2H]- 277.214896 168.8
[M]+ 256.23968142 176.2
[M]- 256.24077858 176.2
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