CID 130744328

2613299-26-4

Structural Information

Molecular Formula
C10H10ClNO2
SMILES
C1[C@H](NCC2=C1C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C10H10ClNO2/c11-8-2-1-6-4-9(10(13)14)12-5-7(6)3-8/h1-3,9,12H,4-5H2,(H,13,14)/t9-/m0/s1
InChIKey
JCIOLAVNXSFZSH-VIFPVBQESA-N
Compound name
(3S)-7-chloro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.04001 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.04729 141.5
[M+Na]+ 234.02923 149.6
[M-H]- 210.03273 141.7
[M+NH4]+ 229.07383 159.6
[M+K]+ 250.00317 144.4
[M+H-H2O]+ 194.03727 136.4
[M+HCOO]- 256.03821 153.5
[M+CH3COO]- 270.05386 180.2
[M+Na-2H]- 232.01468 146.6
[M]+ 211.03946 138.9
[M]- 211.04056 138.9
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.