CID 462587

Chembl333976

Structural Information

Molecular Formula
C18H21N5S
SMILES
CCN(CC)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C18H21N5S/c1-3-23(4-2)12-8-10-13(11-9-12)24-15-7-5-6-14-16(15)17(19)22-18(20)21-14/h5-11H,3-4H2,1-2H3,(H4,19,20,21,22)
InChIKey
MLXWQKSIRZGJRJ-UHFFFAOYSA-N
Compound name
5-[4-(diethylamino)phenyl]sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.15176 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.159036 178.6
[M+Na]+ 362.140978 186.5
[M-H]- 338.144484 184.0
[M+NH4]+ 357.185583 190.7
[M+K]+ 378.114918 180.1
[M+H-H2O]+ 322.149020 168.9
[M+HCOO]- 384.149961 195.9
[M+CH3COO]- 398.165611 188.4
[M+Na-2H]- 360.126426 181.9
[M]+ 339.15121142 180.0
[M]- 339.15230858 180.0
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.