CID 50105

1-(3,4,5-trimethoxythiobenzoyl)azetidine

Structural Information

Molecular Formula
C13H17NO3S
SMILES
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCC2
InChI
InChI=1S/C13H17NO3S/c1-15-10-7-9(13(18)14-5-4-6-14)8-11(16-2)12(10)17-3/h7-8H,4-6H2,1-3H3
InChIKey
FQBLOGPSRNAHTM-UHFFFAOYSA-N
Compound name
azetidin-1-yl-(3,4,5-trimethoxyphenyl)methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.09293 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10021 154.8
[M+Na]+ 290.08215 160.4
[M-H]- 266.08565 159.8
[M+NH4]+ 285.12675 164.1
[M+K]+ 306.05609 161.3
[M+H-H2O]+ 250.09019 141.5
[M+HCOO]- 312.09113 169.3
[M+CH3COO]- 326.10678 199.6
[M+Na-2H]- 288.06760 154.2
[M]+ 267.09238 168.1
[M]- 267.09348 168.1
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.