CID 461923

Chembl137942

Structural Information

Molecular Formula
C18H20ClN5O3
SMILES
COC1=CC(=CC(=C1OC)OC)CNC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl
InChI
InChI=1S/C18H20ClN5O3/c1-25-12-6-9(7-13(26-2)16(12)27-3)8-22-11-5-4-10-14(15(11)19)17(20)24-18(21)23-10/h4-7,22H,8H2,1-3H3,(H4,20,21,23,24)
InChIKey
VYLYXKMAGOPZRD-UHFFFAOYSA-N
Compound name
5-chloro-6-N-[(3,4,5-trimethoxyphenyl)methyl]quinazoline-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

389.12546 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13274 192.7
[M+Na]+ 412.11468 202.8
[M-H]- 388.11818 197.7
[M+NH4]+ 407.15928 202.8
[M+K]+ 428.08862 197.3
[M+H-H2O]+ 372.12272 183.1
[M+HCOO]- 434.12366 210.3
[M+CH3COO]- 448.13931 229.9
[M+Na-2H]- 410.10013 195.9
[M]+ 389.12491 198.2
[M]- 389.12601 198.2
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