CID 447827

Difluoromethionine

Structural Information

Molecular Formula
C5H9F2NO2S
SMILES
C(CSC(F)F)[C@@H](C(=O)O)N
InChI
InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1
InChIKey
YHBNXKYHZMAFED-VKHMYHEASA-N
Compound name
(2S)-2-amino-4-(difluoromethylsulfanyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

53
Patents

185.03221 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.03949 135.1
[M+Na]+ 208.02143 140.6
[M-H]- 184.02493 130.7
[M+NH4]+ 203.06603 153.6
[M+K]+ 223.99537 138.9
[M+H-H2O]+ 168.02947 128.0
[M+HCOO]- 230.03041 147.8
[M+CH3COO]- 244.04606 180.6
[M+Na-2H]- 206.00688 133.3
[M]+ 185.03166 132.1
[M]- 185.03276 132.1
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