CID 165949627

(2s)-2-amino-1-{[(4-chlorophenyl)methyl]sulfanyl}-3-(1h-imidazol-4-yl)propan-1-one dihydrochloride

Structural Information

Molecular Formula
C13H14ClN3OS
SMILES
C1=CC(=CC=C1CSC(=O)[C@H](CC2=CN=CN2)N)Cl
InChI
InChI=1S/C13H14ClN3OS/c14-10-3-1-9(2-4-10)7-19-13(18)12(15)5-11-6-16-8-17-11/h1-4,6,8,12H,5,7,15H2,(H,16,17)/t12-/m0/s1
InChIKey
KAORBXXVPOKSSC-LBPRGKRZSA-N
Compound name
S-[(4-chlorophenyl)methyl] (2S)-2-amino-3-(1H-imidazol-5-yl)propanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0546 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06188 164.9
[M+Na]+ 318.04382 172.4
[M-H]- 294.04732 167.5
[M+NH4]+ 313.08842 179.5
[M+K]+ 334.01776 165.9
[M+H-H2O]+ 278.05186 157.7
[M+HCOO]- 340.05280 175.5
[M+CH3COO]- 354.06845 196.8
[M+Na-2H]- 316.02927 163.8
[M]+ 295.05405 166.1
[M]- 295.05515 166.1
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.