CID 121316317

1644239-50-8

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1C(=O)O)C=CC(=C2)C#N
InChI
InChI=1S/C16H18N2O4/c1-16(2,3)22-15(21)18-7-6-11-8-10(9-17)4-5-12(11)13(18)14(19)20/h4-5,8,13H,6-7H2,1-3H3,(H,19,20)
InChIKey
SPRYNACNFPAEMP-UHFFFAOYSA-N
Compound name
6-cyano-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

302.12665 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 169.5
[M+Na]+ 325.11587 178.9
[M+NH4]+ 320.16047 171.6
[M+K]+ 341.08981 172.0
[M-H]- 301.11937 161.4
[M+Na-2H]- 323.10132 169.2
[M]+ 302.12610 167.5
[M]- 302.12720 167.5
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