CID 1604757

5-(4-chlorophenyl)-4-[4-(diphenylmethyl)piperazin-1-yl]thieno[2,3-d]pyrimidine

Structural Information

Molecular Formula
C29H25ClN4S
SMILES
C1CN(CCN1C2=C3C(=CSC3=NC=N2)C4=CC=C(C=C4)Cl)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C29H25ClN4S/c30-24-13-11-21(12-14-24)25-19-35-29-26(25)28(31-20-32-29)34-17-15-33(16-18-34)27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,19-20,27H,15-18H2
InChIKey
JEZMVVTUNKSVLD-UHFFFAOYSA-N
Compound name
4-(4-benzhydrylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.14883 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.15611 216.5
[M+Na]+ 519.13805 224.2
[M-H]- 495.14155 226.6
[M+NH4]+ 514.18265 220.9
[M+K]+ 535.11199 213.6
[M+H-H2O]+ 479.14609 202.9
[M+HCOO]- 541.14703 221.5
[M+CH3COO]- 555.16268 222.7
[M+Na-2H]- 517.12350 214.7
[M]+ 496.14828 216.7
[M]- 496.14938 216.7
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.