CID 490667

Chembl434097

Structural Information

Molecular Formula
C18H21N5O2
SMILES
CN(CC1=C2C(=CC=C1)N=C(N=C2N)N)C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C18H21N5O2/c1-23(14-9-12(24-2)7-8-15(14)25-3)10-11-5-4-6-13-16(11)17(19)22-18(20)21-13/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
InChIKey
NVHYXHSWQXQWAQ-UHFFFAOYSA-N
Compound name
5-[(2,5-dimethoxy-N-methylanilino)methyl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

339.16953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.176806 182.0
[M+Na]+ 362.158748 190.1
[M-H]- 338.162254 188.1
[M+NH4]+ 357.203353 193.5
[M+K]+ 378.132688 186.3
[M+H-H2O]+ 322.166790 171.4
[M+HCOO]- 384.167731 204.7
[M+CH3COO]- 398.183381 224.6
[M+Na-2H]- 360.144196 186.5
[M]+ 339.16898142 184.3
[M]- 339.17007858 184.3
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

No patent data available for this compound.