CID 22591344

253801-14-8

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

189
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 157.6
[M+Na]+ 272.12571 167.5
[M+NH4]+ 267.17031 164.5
[M+K]+ 288.09965 164.8
[M-H]- 248.12921 157.0
[M+Na-2H]- 270.11116 160.4
[M]+ 249.13594 158.6
[M]- 249.13704 158.6
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