CID 21117855

N-propionylmethionine

Structural Information

Molecular Formula
C8H15NO3S
SMILES
CCC(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C8H15NO3S/c1-3-7(10)9-6(8(11)12)4-5-13-2/h6H,3-5H2,1-2H3,(H,9,10)(H,11,12)/t6-/m0/s1
InChIKey
RBAAEQRITQHPJM-LURJTMIESA-N
Compound name
(2S)-4-methylsulfanyl-2-(propanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

97
Patents

205.07727 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.08455 146.8
[M+Na]+ 228.06649 151.3
[M-H]- 204.06999 145.2
[M+NH4]+ 223.11109 164.8
[M+K]+ 244.04043 149.9
[M+H-H2O]+ 188.07453 141.0
[M+HCOO]- 250.07547 161.7
[M+CH3COO]- 264.09112 185.3
[M+Na-2H]- 226.05194 145.7
[M]+ 205.07672 148.9
[M]- 205.07782 148.9
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