CID 54051766

N-trifluoroacetyl cysteine

Structural Information

Molecular Formula
C5H6F3NO3S
SMILES
C([C@@H](C(=O)O)NC(=O)C(F)(F)F)S
InChI
InChI=1S/C5H6F3NO3S/c6-5(7,8)4(12)9-2(1-13)3(10)11/h2,13H,1H2,(H,9,12)(H,10,11)/t2-/m0/s1
InChIKey
LTJLUCQHTRQZFA-REOHCLBHSA-N
Compound name
(2R)-3-sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

217.00204 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.00932 138.6
[M+Na]+ 239.99126 144.7
[M-H]- 215.99476 133.5
[M+NH4]+ 235.03586 156.0
[M+K]+ 255.96520 143.3
[M+H-H2O]+ 199.99930 131.0
[M+HCOO]- 262.00024 149.9
[M+CH3COO]- 276.01589 184.1
[M+Na-2H]- 237.97671 138.3
[M]+ 217.00149 135.4
[M]- 217.00259 135.4
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