CID 3075786

128767-22-6

Structural Information

Molecular Formula
C13H15N3O
SMILES
CN(C)/C=C/1\CCCC2=CNC(=O)C(=C21)C#N
InChI
InChI=1S/C13H15N3O/c1-16(2)8-10-5-3-4-9-7-15-13(17)11(6-14)12(9)10/h7-8H,3-5H2,1-2H3,(H,15,17)/b10-8+
InChIKey
UIVGLQPOHJDDIF-CSKARUKUSA-N
Compound name
(5E)-5-(dimethylaminomethylidene)-3-oxo-2,6,7,8-tetrahydroisoquinoline-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.1215 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.128776 153.5
[M+Na]+ 252.110718 162.9
[M-H]- 228.114224 155.7
[M+NH4]+ 247.155323 169.3
[M+K]+ 268.084658 157.5
[M+H-H2O]+ 212.118760 140.1
[M+HCOO]- 274.119701 169.6
[M+CH3COO]- 288.135351 205.2
[M+Na-2H]- 250.096166 157.3
[M]+ 229.12095142 145.9
[M]- 229.12204858 145.9
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.