CID 54594857

3-amino-4-(methylsulfanyl)butan-1-ol

Structural Information

Molecular Formula
C5H13NOS
SMILES
CSCC(CCO)N
InChI
InChI=1S/C5H13NOS/c1-8-4-5(6)2-3-7/h5,7H,2-4,6H2,1H3
InChIKey
KLZAYMUKQIJPJV-UHFFFAOYSA-N
Compound name
3-amino-4-methylsulfanylbutan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

135.0718 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.079076 128.6
[M+Na]+ 158.061018 134.6
[M-H]- 134.064524 127.1
[M+NH4]+ 153.105623 149.7
[M+K]+ 174.034958 132.9
[M+H-H2O]+ 118.069060 123.6
[M+HCOO]- 180.070001 145.1
[M+CH3COO]- 194.085651 172.3
[M+Na-2H]- 156.046466 130.1
[M]+ 135.07125142 128.5
[M]- 135.07234858 128.5
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.