CID 2303227

(3s)-2-acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Structural Information

Molecular Formula
C12H13NO3
SMILES
CC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O
InChI
InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)/t11-/m0/s1
InChIKey
CNBQGXOEOOVTPA-NSHDSACASA-N
Compound name
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

7
Patents

219.08954 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.09682 146.6
[M+Na]+ 242.07876 153.4
[M-H]- 218.08226 148.2
[M+NH4]+ 237.12336 164.0
[M+K]+ 258.05270 150.9
[M+H-H2O]+ 202.08680 140.1
[M+HCOO]- 264.08774 163.3
[M+CH3COO]- 278.10339 186.5
[M+Na-2H]- 240.06421 150.3
[M]+ 219.08899 144.5
[M]- 219.09009 144.5
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