CID 135450276

187884-93-1

Structural Information

Molecular Formula
C16H22N2O2S
SMILES
CC1(CC2=CC=CC=C2C(=N[C@@H](CCSC)C(=O)O)N1)C
InChI
InChI=1S/C16H22N2O2S/c1-16(2)10-11-6-4-5-7-12(11)14(18-16)17-13(15(19)20)8-9-21-3/h4-7,13H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t13-/m0/s1
InChIKey
ZMGKDFXVKGOIRI-ZDUSSCGKSA-N
Compound name
(2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.1402 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.14748 171.2
[M+Na]+ 329.12942 180.4
[M+NH4]+ 324.17402 179.5
[M+K]+ 345.10336 170.8
[M-H]- 305.13292 172.2
[M+Na-2H]- 327.11487 175.5
[M]+ 306.13965 173.2
[M]- 306.14075 173.2
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.