CID 21250554

253801-15-9

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

76
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 156.4
[M+Na]+ 270.11007 166.9
[M+NH4]+ 265.15467 163.4
[M+K]+ 286.08401 163.8
[M-H]- 246.11357 156.1
[M+Na-2H]- 268.09552 159.7
[M]+ 247.12030 157.6
[M]- 247.12140 157.6
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