CID 545258

Tert-butyl heptanoate #

Structural Information

Molecular Formula
C11H22O2
SMILES
CCCCCCC(=O)OC(C)(C)C
InChI
InChI=1S/C11H22O2/c1-5-6-7-8-9-10(12)13-11(2,3)4/h5-9H2,1-4H3
InChIKey
WLUUTGIJNRNHRF-UHFFFAOYSA-N
Compound name
tert-butyl heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

334
Patents

186.16199 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.16927 146.6
[M+Na]+ 209.15121 152.5
[M-H]- 185.15471 146.6
[M+NH4]+ 204.19581 167.0
[M+K]+ 225.12515 152.3
[M+H-H2O]+ 169.15925 142.1
[M+HCOO]- 231.16019 167.0
[M+CH3COO]- 245.17584 185.2
[M+Na-2H]- 207.13666 150.6
[M]+ 186.16144 150.8
[M]- 186.16254 150.8
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