CID 18630963

Tert-butyl 5-hydroxy-2,3-dihydro-1h-isoindole-2-carboxylate

Structural Information

Molecular Formula
C13H17NO3
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)O
InChI
InChI=1S/C13H17NO3/c1-13(2,3)17-12(16)14-7-9-4-5-11(15)6-10(9)8-14/h4-6,15H,7-8H2,1-3H3
InChIKey
QLHANXZSEULFFM-UHFFFAOYSA-N
Compound name
tert-butyl 5-hydroxy-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

235.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.128126 154.5
[M+Na]+ 258.110068 162.3
[M-H]- 234.113574 156.6
[M+NH4]+ 253.154673 173.7
[M+K]+ 274.084008 160.1
[M+H-H2O]+ 218.118110 149.0
[M+HCOO]- 280.119051 172.4
[M+CH3COO]- 294.134701 187.9
[M+Na-2H]- 256.095516 158.2
[M]+ 235.12030142 155.6
[M]- 235.12139858 155.6
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