CID 129958911

1262408-96-7

Structural Information

Molecular Formula
C15H17NO2
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)C#C
InChI
InChI=1S/C15H17NO2/c1-5-11-6-7-12-9-16(10-13(12)8-11)14(17)18-15(2,3)4/h1,6-8H,9-10H2,2-4H3
InChIKey
HKIIMBQZTDVBLR-UHFFFAOYSA-N
Compound name
tert-butyl 5-ethynyl-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

243.12593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.13321 161.5
[M+Na]+ 266.11515 171.9
[M-H]- 242.11865 162.9
[M+NH4]+ 261.15975 178.7
[M+K]+ 282.08909 166.4
[M+H-H2O]+ 226.12319 149.3
[M+HCOO]- 288.12413 174.6
[M+CH3COO]- 302.13978 199.6
[M+Na-2H]- 264.10060 163.2
[M]+ 243.12538 157.3
[M]- 243.12648 157.3
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