CID 57420565

1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C11H13NO
SMILES
CC(=O)C1=CC2=C(CNCC2)C=C1
InChI
InChI=1S/C11H13NO/c1-8(13)9-2-3-11-7-12-5-4-10(11)6-9/h2-3,6,12H,4-5,7H2,1H3
InChIKey
WHFXFTCWKXJMBK-UHFFFAOYSA-N
Compound name
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

175.09972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.106996 137.3
[M+Na]+ 198.088938 143.8
[M-H]- 174.092444 138.6
[M+NH4]+ 193.133543 156.4
[M+K]+ 214.062878 140.4
[M+H-H2O]+ 158.096980 130.9
[M+HCOO]- 220.097921 154.9
[M+CH3COO]- 234.113571 178.6
[M+Na-2H]- 196.074386 143.4
[M]+ 175.09917142 133.0
[M]- 175.10026858 133.0
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

patents stripe