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

9
Patents

135.0718 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.079076 127.7
[M+Na]+ 158.061018 133.9
[M-H]- 134.064524 126.0
[M+NH4]+ 153.105623 148.8
[M+K]+ 174.034958 131.8
[M+H-H2O]+ 118.069060 122.7
[M+HCOO]- 180.070001 145.2
[M+CH3COO]- 194.085651 171.5
[M+Na-2H]- 156.046466 130.4
[M]+ 135.07125142 128.2
[M]- 135.07234858 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