CID 3076028

4-(butylthio)-2-(4-methyl-1-piperazinyl)quinazoline fumarate (2:3)

Structural Information

Molecular Formula
C17H24N4S
SMILES
CCCCSC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)C
InChI
InChI=1S/C17H24N4S/c1-3-4-13-22-16-14-7-5-6-8-15(14)18-17(19-16)21-11-9-20(2)10-12-21/h5-8H,3-4,9-13H2,1-2H3
InChIKey
QZTCBANVBZBMTP-UHFFFAOYSA-N
Compound name
4-butylsulfanyl-2-(4-methylpiperazin-1-yl)quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.17218 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.17946 175.9
[M+Na]+ 339.16140 183.0
[M-H]- 315.16490 176.9
[M+NH4]+ 334.20600 186.7
[M+K]+ 355.13534 176.4
[M+H-H2O]+ 299.16944 165.4
[M+HCOO]- 361.17038 184.5
[M+CH3COO]- 375.18603 184.3
[M+Na-2H]- 337.14685 177.4
[M]+ 316.17163 175.8
[M]- 316.17273 175.8
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.