CID 165669838

2732245-17-7

Structural Information

Molecular Formula
C16H19NO2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C=CC=C2C#C
InChI
InChI=1S/C16H19NO2/c1-5-12-7-6-8-13-11-17(10-9-14(12)13)15(18)19-16(2,3)4/h1,6-8H,9-11H2,2-4H3
InChIKey
IEXIZSXWPBNILD-UHFFFAOYSA-N
Compound name
tert-butyl 5-ethynyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.14157 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.14885 163.7
[M+Na]+ 280.13079 172.8
[M-H]- 256.13429 164.6
[M+NH4]+ 275.17539 178.6
[M+K]+ 296.10473 167.2
[M+H-H2O]+ 240.13883 151.1
[M+HCOO]- 302.13977 174.5
[M+CH3COO]- 316.15542 202.8
[M+Na-2H]- 278.11624 166.3
[M]+ 257.14102 157.8
[M]- 257.14212 157.8
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

No patent data available for this compound.