CID 6479834

2-[3-(hydroxymethyl)-5-methyl-2-phenyl-4-(thiomorpholin-4-ylmethyl)-pyrrolyl]butan-1-ol

Structural Information

Molecular Formula
C21H30N2O2S
SMILES
CCC(CO)N1C(=C(C(=C1C2=CC=CC=C2)CO)CN3CCSCC3)C
InChI
InChI=1S/C21H30N2O2S/c1-3-18(14-24)23-16(2)19(13-22-9-11-26-12-10-22)20(15-25)21(23)17-7-5-4-6-8-17/h4-8,18,24-25H,3,9-15H2,1-2H3
InChIKey
MEXUFULRQQKDFZ-UHFFFAOYSA-N
Compound name
2-[4-(hydroxymethyl)-2-methyl-5-phenyl-3-(thiomorpholin-4-ylmethyl)pyrrol-1-yl]butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2028 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.21008 191.1
[M+Na]+ 397.19202 195.6
[M-H]- 373.19552 194.9
[M+NH4]+ 392.23662 201.6
[M+K]+ 413.16596 189.3
[M+H-H2O]+ 357.20006 182.5
[M+HCOO]- 419.20100 200.0
[M+CH3COO]- 433.21665 213.1
[M+Na-2H]- 395.17747 185.2
[M]+ 374.20225 190.3
[M]- 374.20335 190.3
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.