CID 6479835

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

Structural Information

Molecular Formula
C20H28N2OS
SMILES
CCC(CO)N1C(=C(C=C1C2=CC=CC=C2)CN3CCSCC3)C
InChI
InChI=1S/C20H28N2OS/c1-3-19(15-23)22-16(2)18(14-21-9-11-24-12-10-21)13-20(22)17-7-5-4-6-8-17/h4-8,13,19,23H,3,9-12,14-15H2,1-2H3
InChIKey
MMGOCJXOSHBNJC-UHFFFAOYSA-N
Compound name
2-[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

344.19223 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.19951 183.8
[M+Na]+ 367.18145 188.5
[M-H]- 343.18495 188.8
[M+NH4]+ 362.22605 196.1
[M+K]+ 383.15539 182.6
[M+H-H2O]+ 327.18949 174.8
[M+HCOO]- 389.19043 194.3
[M+CH3COO]- 403.20608 192.2
[M+Na-2H]- 365.16690 179.1
[M]+ 344.19168 182.6
[M]- 344.19278 182.6
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.