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

79
Patents

247.12085 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.12813 157.3
[M+Na]+ 270.11007 165.5
[M-H]- 246.11357 160.7
[M+NH4]+ 265.15467 176.6
[M+K]+ 286.08401 163.3
[M+H-H2O]+ 230.11811 151.5
[M+HCOO]- 292.11905 176.6
[M+CH3COO]- 306.13470 192.6
[M+Na-2H]- 268.09552 160.9
[M]+ 247.12030 160.0
[M]- 247.12140 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