CID 509564

Chembl579032

Structural Information

Molecular Formula
C20H24N4O
SMILES
CCCCOC1=CC=C(C=C1)CCNC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C20H24N4O/c1-2-3-12-25-17-7-4-15(5-8-17)10-11-22-20-18-13-16(21)6-9-19(18)23-14-24-20/h4-9,13-14H,2-3,10-12,21H2,1H3,(H,22,23,24)
InChIKey
AXDZPXFZNXYVLH-UHFFFAOYSA-N
Compound name
4-N-[2-(4-butoxyphenyl)ethyl]quinazoline-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

336.195 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.20228 181.7
[M+Na]+ 359.18422 188.0
[M-H]- 335.18772 185.6
[M+NH4]+ 354.22882 192.7
[M+K]+ 375.15816 181.7
[M+H-H2O]+ 319.19226 170.8
[M+HCOO]- 381.19320 202.7
[M+CH3COO]- 395.20885 217.7
[M+Na-2H]- 357.16967 187.8
[M]+ 336.19445 182.7
[M]- 336.19555 182.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe