CID 457369

Chembl23227

Structural Information

Molecular Formula
C16H16ClN5
SMILES
CC1=C(C=CC(=C1)Cl)NCC2=CC3=C(C=C2)N=C(N=C3N)N
InChI
InChI=1S/C16H16ClN5/c1-9-6-11(17)3-5-13(9)20-8-10-2-4-14-12(7-10)15(18)22-16(19)21-14/h2-7,20H,8H2,1H3,(H4,18,19,21,22)
InChIKey
LUAPOUXUEGCVKI-UHFFFAOYSA-N
Compound name
6-[(4-chloro-2-methylanilino)methyl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.10944 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11672 173.9
[M+Na]+ 336.09866 184.0
[M-H]- 312.10216 178.5
[M+NH4]+ 331.14326 187.0
[M+K]+ 352.07260 176.3
[M+H-H2O]+ 296.10670 165.0
[M+HCOO]- 358.10764 191.9
[M+CH3COO]- 372.12329 184.4
[M+Na-2H]- 334.08411 179.4
[M]+ 313.10889 173.9
[M]- 313.10999 173.9
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.