CID 44515574

Schembl27780141

Structural Information

Molecular Formula
C17H34O2
SMILES
CC(C)CCCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-17(18)19-16(3)4/h15-16H,5-14H2,1-4H3
InChIKey
OGLLIZLJSTXFCW-UHFFFAOYSA-N
Compound name
propan-2-yl 12-methyltridecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

270.2559 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.263176 175.5
[M+Na]+ 293.245118 178.0
[M-H]- 269.248624 174.1
[M+NH4]+ 288.289723 192.1
[M+K]+ 309.219058 176.6
[M+H-H2O]+ 253.253160 169.3
[M+HCOO]- 315.254101 193.4
[M+CH3COO]- 329.269751 205.1
[M+Na-2H]- 291.230566 172.9
[M]+ 270.25535142 181.2
[M]- 270.25644858 181.2
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