CID 17753927

N-carboxymethionine

Structural Information

Molecular Formula
C6H11NO4S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)O
InChI
InChI=1S/C6H11NO4S/c1-12-3-2-4(5(8)9)7-6(10)11/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m0/s1
InChIKey
LWQBAQJPCYBWJQ-BYPYZUCNSA-N
Compound name
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

193.04088 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04816 141.0
[M+Na]+ 216.03010 145.7
[M-H]- 192.03360 138.3
[M+NH4]+ 211.07470 158.7
[M+K]+ 232.00404 144.4
[M+H-H2O]+ 176.03814 135.5
[M+HCOO]- 238.03908 155.3
[M+CH3COO]- 252.05473 179.0
[M+Na-2H]- 214.01555 140.5
[M]+ 193.04033 141.9
[M]- 193.04143 141.9
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