CID 3076036

2-(4-allyl-1-piperazinyl)-4-(2-methylpentoxy)quinazoline fumarate

Structural Information

Molecular Formula
C21H30N4O
SMILES
CCCC(C)COC1=NC(=NC2=CC=CC=C21)N3CCN(CC3)CC=C
InChI
InChI=1S/C21H30N4O/c1-4-8-17(3)16-26-20-18-9-6-7-10-19(18)22-21(23-20)25-14-12-24(11-5-2)13-15-25/h5-7,9-10,17H,2,4,8,11-16H2,1,3H3
InChIKey
OPOOWDVGJRBQSJ-UHFFFAOYSA-N
Compound name
4-(2-methylpentoxy)-2-(4-prop-2-enylpiperazin-1-yl)quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.24197 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.24925 192.5
[M+Na]+ 377.23119 196.9
[M-H]- 353.23469 192.6
[M+NH4]+ 372.27579 200.4
[M+K]+ 393.20513 190.5
[M+H-H2O]+ 337.23923 180.1
[M+HCOO]- 399.24017 203.6
[M+CH3COO]- 413.25582 217.8
[M+Na-2H]- 375.21664 193.4
[M]+ 354.24142 191.3
[M]- 354.24252 191.3
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.