CID 10095047

116539-55-0

Structural Information

Molecular Formula
C8H13NOS
SMILES
CNCC[C@@H](C1=CC=CS1)O
InChI
InChI=1S/C8H13NOS/c1-9-5-4-7(10)8-3-2-6-11-8/h2-3,6-7,9-10H,4-5H2,1H3/t7-/m0/s1
InChIKey
YEJVVFOJMOHFRL-ZETCQYMHSA-N
Compound name
(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

558
Patents

171.0718 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.079076 137.0
[M+Na]+ 194.061018 143.5
[M-H]- 170.064524 139.4
[M+NH4]+ 189.105623 158.7
[M+K]+ 210.034958 141.1
[M+H-H2O]+ 154.069060 131.5
[M+HCOO]- 216.070001 156.0
[M+CH3COO]- 230.085651 177.3
[M+Na-2H]- 192.046466 138.8
[M]+ 171.07125142 137.7
[M]- 171.07234858 137.7
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