CID 54194354

Tert-butyl 7-hydroxyheptanoate

Structural Information

Molecular Formula
C11H22O3
SMILES
CC(C)(C)OC(=O)CCCCCCO
InChI
InChI=1S/C11H22O3/c1-11(2,3)14-10(13)8-6-4-5-7-9-12/h12H,4-9H2,1-3H3
InChIKey
PKTFZBMGJHDRNG-UHFFFAOYSA-N
Compound name
tert-butyl 7-hydroxyheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

202.15689 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.16417 150.5
[M+Na]+ 225.14611 155.9
[M-H]- 201.14961 148.9
[M+NH4]+ 220.19071 169.4
[M+K]+ 241.12005 155.2
[M+H-H2O]+ 185.15415 145.9
[M+HCOO]- 247.15509 169.6
[M+CH3COO]- 261.17074 184.4
[M+Na-2H]- 223.13156 153.9
[M]+ 202.15634 154.2
[M]- 202.15744 154.2
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