CID 218053

2,4-diamino-6-((3,4-dichlorobenzyl)methylamino)quinazoline hydrochloride hemihydrate

Structural Information

Molecular Formula
C16H15Cl2N5
SMILES
CN(CC1=CC(=C(C=C1)Cl)Cl)C2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C16H15Cl2N5/c1-23(8-9-2-4-12(17)13(18)6-9)10-3-5-14-11(7-10)15(19)22-16(20)21-14/h2-7H,8H2,1H3,(H4,19,20,21,22)
InChIKey
XXVLFFLQJPHYNJ-UHFFFAOYSA-N
Compound name
6-N-[(3,4-dichlorophenyl)methyl]-6-N-methylquinazoline-2,4,6-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

347.07047 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07775 180.1
[M+Na]+ 370.05969 190.5
[M-H]- 346.06319 185.1
[M+NH4]+ 365.10429 192.8
[M+K]+ 386.03363 183.3
[M+H-H2O]+ 330.06773 171.5
[M+HCOO]- 392.06867 193.4
[M+CH3COO]- 406.08432 190.3
[M+Na-2H]- 368.04514 184.0
[M]+ 347.06992 182.7
[M]- 347.07102 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