CID 14027804

3-ethyl-1,2,3,4-tetrahydroisoquinolin-1-one

Structural Information

Molecular Formula
C11H13NO
SMILES
CCC1CC2=CC=CC=C2C(=O)N1
InChI
InChI=1S/C11H13NO/c1-2-9-7-8-5-3-4-6-10(8)11(13)12-9/h3-6,9H,2,7H2,1H3,(H,12,13)
InChIKey
MMZPHYNBQUJGEH-UHFFFAOYSA-N
Compound name
3-ethyl-3,4-dihydro-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

175.09972 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.10700 137.0
[M+Na]+ 198.08894 144.7
[M-H]- 174.09244 138.6
[M+NH4]+ 193.13354 156.5
[M+K]+ 214.06288 140.8
[M+H-H2O]+ 158.09698 130.7
[M+HCOO]- 220.09792 155.5
[M+CH3COO]- 234.11357 178.9
[M+Na-2H]- 196.07439 143.6
[M]+ 175.09917 133.7
[M]- 175.10027 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe