CID 21250554

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

Structural Information

Molecular Formula
C14H17NO3
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)C=O
InChI
InChI=1S/C14H17NO3/c1-14(2,3)18-13(17)15-7-11-5-4-10(9-16)6-12(11)8-15/h4-6,9H,7-8H2,1-3H3
InChIKey
JKJAWMQWNCXRLC-UHFFFAOYSA-N
Compound name
tert-butyl 5-formyl-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

247.12085 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.128126 157.3
[M+Na]+ 270.110068 165.5
[M-H]- 246.113574 160.7
[M+NH4]+ 265.154673 176.6
[M+K]+ 286.084008 163.3
[M+H-H2O]+ 230.118110 151.5
[M+HCOO]- 292.119051 176.6
[M+CH3COO]- 306.134701 192.6
[M+Na-2H]- 268.095516 160.9
[M]+ 247.12030142 160.0
[M]- 247.12139858 160.0
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

patents stripe