CID 509565

Chembl566561

Structural Information

Molecular Formula
C21H26N4O
SMILES
CCCCCOC1=CC=C(C=C1)CCNC2=NC=NC3=C2C=C(C=C3)N
InChI
InChI=1S/C21H26N4O/c1-2-3-4-13-26-18-8-5-16(6-9-18)11-12-23-21-19-14-17(22)7-10-20(19)24-15-25-21/h5-10,14-15H,2-4,11-13,22H2,1H3,(H,23,24,25)
InChIKey
KFBNGMNFTBXDNQ-UHFFFAOYSA-N
Compound name
4-N-[2-(4-pentoxyphenyl)ethyl]quinazoline-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

350.21066 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.21794 186.1
[M+Na]+ 373.19988 191.9
[M-H]- 349.20338 189.7
[M+NH4]+ 368.24448 196.5
[M+K]+ 389.17382 185.3
[M+H-H2O]+ 333.20792 175.0
[M+HCOO]- 395.20886 206.7
[M+CH3COO]- 409.22451 220.7
[M+Na-2H]- 371.18533 191.7
[M]+ 350.21011 187.4
[M]- 350.21121 187.4
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