CID 6453068

N-(1-oxobutyl)-l-methionine

Structural Information

Molecular Formula
C9H17NO3S
SMILES
CCCC(=O)N[C@@H](CCSC)C(=O)O
InChI
InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKey
NZIOTNYOYJRBSN-ZETCQYMHSA-N
Compound name
(2S)-2-(butanoylamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

219.09291 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.100186 151.2
[M+Na]+ 242.082128 155.3
[M-H]- 218.085634 149.5
[M+NH4]+ 237.126733 168.7
[M+K]+ 258.056068 153.6
[M+H-H2O]+ 202.090170 145.3
[M+HCOO]- 264.091111 165.8
[M+CH3COO]- 278.106761 188.3
[M+Na-2H]- 240.067576 149.6
[M]+ 219.09236142 153.7
[M]- 219.09345858 153.7
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