CID 446793

Mfcd00801413

Structural Information

Molecular Formula
C5H11NOS
SMILES
CSCC[C@@H](C=O)N
InChI
InChI=1S/C5H11NOS/c1-8-3-2-5(6)4-7/h4-5H,2-3,6H2,1H3/t5-/m0/s1
InChIKey
AMRLMYBWZLIJPE-YFKPBYRVSA-N
Compound name
(2S)-2-amino-4-methylsulfanylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4754
Patents

133.05614 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 134.063416 127.1
[M+Na]+ 156.045358 133.8
[M-H]- 132.048864 127.1
[M+NH4]+ 151.089963 148.9
[M+K]+ 172.019298 132.5
[M+H-H2O]+ 116.053400 122.0
[M+HCOO]- 178.054341 145.3
[M+CH3COO]- 192.069991 174.0
[M+Na-2H]- 154.030806 129.1
[M]+ 133.05559142 128.2
[M]- 133.05668858 128.2
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