CID 3024206

2-octyldodecyl heptanoate

Structural Information

Molecular Formula
C27H54O2
SMILES
CCCCCCCCCCC(CCCCCCCC)COC(=O)CCCCCC
InChI
InChI=1S/C27H54O2/c1-4-7-10-13-15-16-18-20-23-26(22-19-17-14-11-8-5-2)25-29-27(28)24-21-12-9-6-3/h26H,4-25H2,1-3H3
InChIKey
CJSAUJNKQOIYJQ-UHFFFAOYSA-N
Compound name
2-octyldodecyl heptanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

410.41238 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.41966 220.1
[M+Na]+ 433.40160 218.5
[M-H]- 409.40510 216.5
[M+NH4]+ 428.44620 221.7
[M+K]+ 449.37554 214.0
[M+H-H2O]+ 393.40964 211.7
[M+HCOO]- 455.41058 229.7
[M+CH3COO]- 469.42623 233.7
[M+Na-2H]- 431.38705 213.4
[M]+ 410.41183 230.2
[M]- 410.41293 230.2
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