CID 16833

Isopropyl decanoate

Structural Information

Molecular Formula
C13H26O2
SMILES
CCCCCCCCCC(=O)OC(C)C
InChI
InChI=1S/C13H26O2/c1-4-5-6-7-8-9-10-11-13(14)15-12(2)3/h12H,4-11H2,1-3H3
InChIKey
PKPPDYGHKDIKBH-UHFFFAOYSA-N
Compound name
propan-2-yl decanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1612
Patents

214.19328 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.20056 156.8
[M+Na]+ 237.18250 161.1
[M-H]- 213.18600 156.0
[M+NH4]+ 232.22710 175.7
[M+K]+ 253.15644 160.3
[M+H-H2O]+ 197.19054 151.1
[M+HCOO]- 259.19148 177.0
[M+CH3COO]- 273.20713 192.4
[M+Na-2H]- 235.16795 157.6
[M]+ 214.19273 161.6
[M]- 214.19383 161.6
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