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

148
Patents

235.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.12813 154.5
[M+Na]+ 258.11007 162.3
[M-H]- 234.11357 156.6
[M+NH4]+ 253.15467 173.7
[M+K]+ 274.08401 160.1
[M+H-H2O]+ 218.11811 149.0
[M+HCOO]- 280.11905 172.4
[M+CH3COO]- 294.13470 187.9
[M+Na-2H]- 256.09552 158.2
[M]+ 235.12030 155.6
[M]- 235.12140 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