CID 391515

Nsc690763

Structural Information

Molecular Formula
C17H16ClN3
SMILES
CC1CCCC2=C(C(=NC(=C12)C3=CC=C(C=C3)Cl)N)C#N
InChI
InChI=1S/C17H16ClN3/c1-10-3-2-4-13-14(9-19)17(20)21-16(15(10)13)11-5-7-12(18)8-6-11/h5-8,10H,2-4H2,1H3,(H2,20,21)
InChIKey
IMBYBCKNZJANRE-UHFFFAOYSA-N
Compound name
3-amino-1-(4-chlorophenyl)-8-methyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.10327 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11055 173.0
[M+Na]+ 320.09249 184.8
[M-H]- 296.09599 177.1
[M+NH4]+ 315.13709 187.0
[M+K]+ 336.06643 175.1
[M+H-H2O]+ 280.10053 159.1
[M+HCOO]- 342.10147 184.7
[M+CH3COO]- 356.11712 182.3
[M+Na-2H]- 318.07794 175.0
[M]+ 297.10272 166.7
[M]- 297.10382 166.7
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.