CID 22591344

Tert-butyl 5-(hydroxymethyl)-2,3-dihydro-1h-isoindole-2-carboxylate

Structural Information

Molecular Formula
C14H19NO3
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)CO
InChI
InChI=1S/C14H19NO3/c1-14(2,3)18-13(17)15-7-11-5-4-10(9-16)6-12(11)8-15/h4-6,16H,7-9H2,1-3H3
InChIKey
AELZVPRONRWNRQ-UHFFFAOYSA-N
Compound name
tert-butyl 5-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

249.13649 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.14377 159.2
[M+Na]+ 272.12571 166.6
[M-H]- 248.12921 161.1
[M+NH4]+ 267.17031 177.8
[M+K]+ 288.09965 164.2
[M+H-H2O]+ 232.13375 153.6
[M+HCOO]- 294.13469 176.7
[M+CH3COO]- 308.15034 190.9
[M+Na-2H]- 270.11116 162.3
[M]+ 249.13594 160.7
[M]- 249.13704 160.7
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