CID 3040382

Kwd2037

Structural Information

Molecular Formula
C16H23NO5
SMILES
CC(=O)OC1=CC(=C(C=C1)C(CNC(C)(C)C)O)OC(=O)C
InChI
InChI=1S/C16H23NO5/c1-10(18)21-12-6-7-13(15(8-12)22-11(2)19)14(20)9-17-16(3,4)5/h6-8,14,17,20H,9H2,1-5H3
InChIKey
RHYZKBNVXXKWPT-UHFFFAOYSA-N
Compound name
[3-acetyloxy-4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

309.15762 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.164896 172.1
[M+Na]+ 332.146838 177.1
[M-H]- 308.150344 174.3
[M+NH4]+ 327.191443 186.2
[M+K]+ 348.120778 176.6
[M+H-H2O]+ 292.154880 165.8
[M+HCOO]- 354.155821 190.9
[M+CH3COO]- 368.171471 206.9
[M+Na-2H]- 330.132286 172.7
[M]+ 309.15707142 176.0
[M]- 309.15816858 176.0
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

No patent data available for this compound.