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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.