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 172.7
[M+Na]+ 325.11587 181.1
[M-H]- 301.11937 173.7
[M+NH4]+ 320.16047 185.4
[M+K]+ 341.08981 177.3
[M+H-H2O]+ 285.12391 159.9
[M+HCOO]- 347.12485 183.9
[M+CH3COO]- 361.14050 212.3
[M+Na-2H]- 323.10132 174.2
[M]+ 302.12610 167.8
[M]- 302.12720 167.8
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

patents stripe