CID 3076030

2-(4-methyl-1-piperazinyl)-4-(pentylthio)quinazoline fumarate

Structural Information

Molecular Formula
C18H26N4S
SMILES
CCCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C
InChI
InChI=1S/C18H26N4S/c1-3-4-7-14-23-17-15-8-5-6-9-16(15)19-18(20-17)22-12-10-21(2)11-13-22/h5-6,8-9H,3-4,7,10-14H2,1-2H3
InChIKey
UDRXPLFKVLRCLI-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-4-pentylsulfanylquinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.1878 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.19508 180.1
[M+Na]+ 353.17702 186.6
[M-H]- 329.18052 180.8
[M+NH4]+ 348.22162 190.2
[M+K]+ 369.15096 179.9
[M+H-H2O]+ 313.18506 169.4
[M+HCOO]- 375.18600 188.3
[M+CH3COO]- 389.20165 188.0
[M+Na-2H]- 351.16247 181.1
[M]+ 330.18725 180.3
[M]- 330.18835 180.3
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.