CID 44356696

Rp-73163

Structural Information

Molecular Formula
C26H30N4OS
SMILES
CC1=CC(=NN1CCCCCCS(=O)C2=NC(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)C
InChI
InChI=1S/C26H30N4OS/c1-20-19-21(2)30(29-20)17-11-3-4-12-18-32(31)26-27-24(22-13-7-5-8-14-22)25(28-26)23-15-9-6-10-16-23/h5-10,13-16,19H,3-4,11-12,17-18H2,1-2H3,(H,27,28)
InChIKey
TVSPJKIQOPZAPE-UHFFFAOYSA-N
Compound name
1-[6-[(4,5-diphenyl-1H-imidazol-2-yl)sulfinyl]hexyl]-3,5-dimethylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

446.21402 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22130 208.6
[M+Na]+ 469.20324 217.3
[M-H]- 445.20674 216.3
[M+NH4]+ 464.24784 216.1
[M+K]+ 485.17718 208.4
[M+H-H2O]+ 429.21128 198.1
[M+HCOO]- 491.21222 222.7
[M+CH3COO]- 505.22787 216.8
[M+Na-2H]- 467.18869 203.2
[M]+ 446.21347 214.0
[M]- 446.21457 214.0
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

patents stripe