CID 55922

5,6,7,8-tetrahydro-3-hydroxy-4-(1-iminomethyl)-2-methylisoquinolin-1(2h)-one

Structural Information

Molecular Formula
C12H16N2O2
SMILES
CC(=N)C1=C2CCCCC2=C(N(C1=O)C)O
InChI
InChI=1S/C12H16N2O2/c1-7(13)10-8-5-3-4-6-9(8)11(15)14(2)12(10)16/h13,15H,3-6H2,1-2H3
InChIKey
XRLRNIATRWAXAR-UHFFFAOYSA-N
Compound name
4-ethanimidoyl-1-hydroxy-2-methyl-5,6,7,8-tetrahydroisoquinolin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.12119 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.128466 147.7
[M+Na]+ 243.110408 155.9
[M-H]- 219.113914 149.9
[M+NH4]+ 238.155013 165.5
[M+K]+ 259.084348 152.2
[M+H-H2O]+ 203.118450 141.4
[M+HCOO]- 265.119391 166.2
[M+CH3COO]- 279.135041 191.7
[M+Na-2H]- 241.095856 151.5
[M]+ 220.12064142 145.0
[M]- 220.12173858 145.0
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.