CID 196841

Fr-122047

Structural Information

Molecular Formula
C23H25N3O3S
SMILES
CN1CCN(CC1)C(=O)C2=NC(=C(S2)C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC
InChI
InChI=1S/C23H25N3O3S/c1-25-12-14-26(15-13-25)23(27)22-24-20(16-4-8-18(28-2)9-5-16)21(30-22)17-6-10-19(29-3)11-7-17/h4-11H,12-15H2,1-3H3
InChIKey
UBHKJRYGKOSQDJ-UHFFFAOYSA-N
Compound name
[4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-(4-methylpiperazin-1-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

37
Patents

423.16165 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.16893 202.1
[M+Na]+ 446.15087 208.8
[M-H]- 422.15437 211.0
[M+NH4]+ 441.19547 210.0
[M+K]+ 462.12481 203.0
[M+H-H2O]+ 406.15891 191.1
[M+HCOO]- 468.15985 213.6
[M+CH3COO]- 482.17550 210.3
[M+Na-2H]- 444.13632 197.4
[M]+ 423.16110 204.1
[M]- 423.16220 204.1
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