CID 3079270

124978-79-6

Structural Information

Molecular Formula
C19H25NO3S
SMILES
CC(C)(C)C1=CC(=CC(=C1O)CN(C)CCO)C(=O)C2=CC=CS2
InChI
InChI=1S/C19H25NO3S/c1-19(2,3)15-11-13(18(23)16-6-5-9-24-16)10-14(17(15)22)12-20(4)7-8-21/h5-6,9-11,21-22H,7-8,12H2,1-4H3
InChIKey
OOOSYHOYONXZQQ-UHFFFAOYSA-N
Compound name
[3-tert-butyl-4-hydroxy-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]-thiophen-2-ylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

347.15552 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.16280 184.6
[M+Na]+ 370.14474 190.2
[M-H]- 346.14824 190.2
[M+NH4]+ 365.18934 199.5
[M+K]+ 386.11868 186.4
[M+H-H2O]+ 330.15278 178.0
[M+HCOO]- 392.15372 199.6
[M+CH3COO]- 406.16937 213.2
[M+Na-2H]- 368.13019 182.0
[M]+ 347.15497 189.0
[M]- 347.15607 189.0
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