CID 107457931

3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1,2-diol

Structural Information

Molecular Formula
C10H21NO2S
SMILES
CC1(CCN(CCS1)CC(CO)O)C
InChI
InChI=1S/C10H21NO2S/c1-10(2)3-4-11(5-6-14-10)7-9(13)8-12/h9,12-13H,3-8H2,1-2H3
InChIKey
FMSLTBZAQBGBSF-UHFFFAOYSA-N
Compound name
3-(7,7-dimethyl-1,4-thiazepan-4-yl)propane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.1293 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13658 146.4
[M+Na]+ 242.11852 148.2
[M-H]- 218.12202 146.0
[M+NH4]+ 237.16312 162.9
[M+K]+ 258.09246 150.5
[M+H-H2O]+ 202.12656 140.6
[M+HCOO]- 264.12750 155.5
[M+CH3COO]- 278.14315 184.0
[M+Na-2H]- 240.10397 146.2
[M]+ 219.12875 140.9
[M]- 219.12985 140.9
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.