CID 103785

Isopropyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula
C12H24O2
SMILES
CC(C)OC(=O)CC(C)CC(C)(C)C
InChI
InChI=1S/C12H24O2/c1-9(2)14-11(13)7-10(3)8-12(4,5)6/h9-10H,7-8H2,1-6H3
InChIKey
DPRDCWLARMPWSR-UHFFFAOYSA-N
Compound name
propan-2-yl 3,5,5-trimethylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

200.17763 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 150.2
[M+Na]+ 223.166848 155.4
[M-H]- 199.170354 150.3
[M+NH4]+ 218.211453 169.9
[M+K]+ 239.140788 155.8
[M+H-H2O]+ 183.174890 145.8
[M+HCOO]- 245.175831 168.4
[M+CH3COO]- 259.191481 189.9
[M+Na-2H]- 221.152296 151.4
[M]+ 200.17708142 153.6
[M]- 200.17817858 153.6
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