CID 16728532

4-[4-[(4-fluorophenyl)methyl]-1-(o-tolyl)pyrrol-2-yl]thiomorpholine

Structural Information

Molecular Formula
C22H23FN2S
SMILES
CC1=CC=CC=C1N2C=C(C=C2N3CCSCC3)CC4=CC=C(C=C4)F
InChI
InChI=1S/C22H23FN2S/c1-17-4-2-3-5-21(17)25-16-19(14-18-6-8-20(23)9-7-18)15-22(25)24-10-12-26-13-11-24/h2-9,15-16H,10-14H2,1H3
InChIKey
NNKRWVRHIVNUBB-UHFFFAOYSA-N
Compound name
4-[4-[(4-fluorophenyl)methyl]-1-(2-methylphenyl)pyrrol-2-yl]thiomorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.1566 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.16388 187.0
[M+Na]+ 389.14582 194.3
[M-H]- 365.14932 195.5
[M+NH4]+ 384.19042 198.8
[M+K]+ 405.11976 186.5
[M+H-H2O]+ 349.15386 175.9
[M+HCOO]- 411.15480 199.5
[M+CH3COO]- 425.17045 196.2
[M+Na-2H]- 387.13127 183.4
[M]+ 366.15605 184.2
[M]- 366.15715 184.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.