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

44
Patents

202.15689 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.164166 150.5
[M+Na]+ 225.146108 155.9
[M-H]- 201.149614 148.9
[M+NH4]+ 220.190713 169.4
[M+K]+ 241.120048 155.2
[M+H-H2O]+ 185.154150 145.9
[M+HCOO]- 247.155091 169.6
[M+CH3COO]- 261.170741 184.4
[M+Na-2H]- 223.131556 153.9
[M]+ 202.15634142 154.2
[M]- 202.15743858 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