CID 165196

Trifluoromethionine

Structural Information

Molecular Formula

C₅H₈F₃NO₂S

SMILES

C(CSC(F)(F)F)[C@@H](C(=O)O)N

InChI

InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1

InChIKey

YLJLTSVBCXYTQK-VKHMYHEASA-N

Compound name

(2S)-2-amino-4-(trifluoromethylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 24
References: 1064
Patents: 203.02278 Da
Monoisotopic Mass: -0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	204.03006	136.9
[M+Na]+	226.01200	143.1
[M-H]-	202.01550	131.3
[M+NH4]+	221.05660	154.8
[M+K]+	241.98594	141.0
[M+H-H2O]+	186.02004	129.4
[M+HCOO]-	248.02098	148.2
[M+CH3COO]-	262.03663	182.2
[M+Na-2H]-	223.99745	136.5
[M]+	203.02223	132.7
[M]-	203.02333	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe