CID 206586

28173-86-6

Structural Information

Molecular Formula
C16H17NO3S
SMILES
C1=CC=C(C=C1)CSCCOC2=C(C=C(C=C2)O)C(=O)N
InChI
InChI=1S/C16H17NO3S/c17-16(19)14-10-13(18)6-7-15(14)20-8-9-21-11-12-4-2-1-3-5-12/h1-7,10,18H,8-9,11H2,(H2,17,19)
InChIKey
RRALQPSCGOMGLN-UHFFFAOYSA-N
Compound name
2-(2-benzylsulfanylethoxy)-5-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.09293 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.10021 168.7
[M+Na]+ 326.08215 174.7
[M-H]- 302.08565 173.3
[M+NH4]+ 321.12675 182.7
[M+K]+ 342.05609 169.6
[M+H-H2O]+ 286.09019 160.9
[M+HCOO]- 348.09113 185.9
[M+CH3COO]- 362.10678 202.0
[M+Na-2H]- 324.06760 169.5
[M]+ 303.09238 170.8
[M]- 303.09348 170.8
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.