CID 43249438

121519-97-9

Structural Information

Molecular Formula
C5H13NOS
SMILES
C(CO)CSCCN
InChI
InChI=1S/C5H13NOS/c6-2-5-8-4-1-3-7/h7H,1-6H2
InChIKey
MCTRSQMRIMPHLJ-UHFFFAOYSA-N
Compound name
3-(2-aminoethylsulfanyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

135.0718 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.07908 127.7
[M+Na]+ 158.06102 133.9
[M-H]- 134.06452 126.0
[M+NH4]+ 153.10562 148.8
[M+K]+ 174.03496 131.8
[M+H-H2O]+ 118.06906 122.7
[M+HCOO]- 180.07000 145.2
[M+CH3COO]- 194.08565 171.5
[M+Na-2H]- 156.04647 130.4
[M]+ 135.07125 128.2
[M]- 135.07235 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

No literature data available for this compound.

Patent stripe

patents stripe