CID 129958911

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

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

2
Patents

243.12593 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.133206 161.5
[M+Na]+ 266.115148 171.9
[M-H]- 242.118654 162.9
[M+NH4]+ 261.159753 178.7
[M+K]+ 282.089088 166.4
[M+H-H2O]+ 226.123190 149.3
[M+HCOO]- 288.124131 174.6
[M+CH3COO]- 302.139781 199.6
[M+Na-2H]- 264.100596 163.2
[M]+ 243.12538142 157.3
[M]- 243.12647858 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