CID 119359482

1608817-19-1

Structural Information

Molecular Formula
C10H19NO3S
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)CCCSC
InChI
InChI=1S/C10H19NO3S/c1-7(2)9(10(13)14)11-8(12)5-4-6-15-3/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKey
LTSSEGHIHMPQQT-VIFPVBQESA-N
Compound name
(2S)-3-methyl-2-(4-methylsulfanylbutanoylamino)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.10857 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.11585 155.8
[M+Na]+ 256.09779 159.2
[M-H]- 232.10129 154.0
[M+NH4]+ 251.14239 172.7
[M+K]+ 272.07173 157.9
[M+H-H2O]+ 216.10583 149.8
[M+HCOO]- 278.10677 169.1
[M+CH3COO]- 292.12242 192.2
[M+Na-2H]- 254.08324 152.7
[M]+ 233.10802 158.1
[M]- 233.10912 158.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.