CID 452528

4-benzothien-2mepipquinazoline

Structural Information

Molecular Formula
C23H24N4S2
SMILES
CN1CCN(CC1)CCSC2=NC3=CC=CC=C3C(=N2)C4=CC5=CC=CC=C5S4
InChI
InChI=1S/C23H24N4S2/c1-26-10-12-27(13-11-26)14-15-28-23-24-19-8-4-3-7-18(19)22(25-23)21-16-17-6-2-5-9-20(17)29-21/h2-9,16H,10-15H2,1H3
InChIKey
DWHTZWVCRKKWBL-UHFFFAOYSA-N
Compound name
4-(1-benzothiophen-2-yl)-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.14423 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.15151 194.2
[M+Na]+ 443.13345 204.3
[M-H]- 419.13695 199.8
[M+NH4]+ 438.17805 204.1
[M+K]+ 459.10739 195.0
[M+H-H2O]+ 403.14149 185.0
[M+HCOO]- 465.14243 200.0
[M+CH3COO]- 479.15808 202.4
[M+Na-2H]- 441.11890 194.4
[M]+ 420.14368 196.6
[M]- 420.14478 196.6
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.