CID 3042897

4-((1-methylethyl)thio)-alpha-(1-((1-methyl-2-phenylethyl)amino)ethyl)benzenemethanol

Structural Information

Molecular Formula
C21H29NOS
SMILES
CC(C)SC1=CC=C(C=C1)C(C(C)NC(C)CC2=CC=CC=C2)O
InChI
InChI=1S/C21H29NOS/c1-15(2)24-20-12-10-19(11-13-20)21(23)17(4)22-16(3)14-18-8-6-5-7-9-18/h5-13,15-17,21-23H,14H2,1-4H3
InChIKey
BPFVUFSYVZMJLU-UHFFFAOYSA-N
Compound name
2-(1-phenylpropan-2-ylamino)-1-(4-propan-2-ylsulfanylphenyl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.197 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.20428 184.7
[M+Na]+ 366.18622 186.6
[M-H]- 342.18972 188.7
[M+NH4]+ 361.23082 197.0
[M+K]+ 382.16016 181.9
[M+H-H2O]+ 326.19426 176.5
[M+HCOO]- 388.19520 197.0
[M+CH3COO]- 402.21085 215.5
[M+Na-2H]- 364.17167 181.3
[M]+ 343.19645 185.2
[M]- 343.19755 185.2
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.