CID 3056216

Methanone, phenyl(4-((2-(1-piperazinyl)-4-thiazolyl)methyl)phenyl)-, hydrochloride, hydrate (2:4:1)

Structural Information

Molecular Formula
C21H21N3OS
SMILES
C1CN(CCN1)C2=NC(=CS2)CC3=CC=C(C=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H21N3OS/c25-20(17-4-2-1-3-5-17)18-8-6-16(7-9-18)14-19-15-26-21(23-19)24-12-10-22-11-13-24/h1-9,15,22H,10-14H2
InChIKey
CNIPGZWUTVSKPR-UHFFFAOYSA-N
Compound name
phenyl-[4-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]phenyl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

363.14053 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.14781 185.0
[M+Na]+ 386.12975 190.2
[M-H]- 362.13325 191.8
[M+NH4]+ 381.17435 194.1
[M+K]+ 402.10369 182.7
[M+H-H2O]+ 346.13779 174.5
[M+HCOO]- 408.13873 195.6
[M+CH3COO]- 422.15438 192.9
[M+Na-2H]- 384.11520 182.9
[M]+ 363.13998 180.9
[M]- 363.14108 180.9
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

patents stripe