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]+ 340.15904 178.6
[M+Na]+ 362.14098 186.5
[M-H]- 338.14448 184.0
[M+NH4]+ 357.18558 190.7
[M+K]+ 378.11492 180.1
[M+H-H2O]+ 322.14902 168.9
[M+HCOO]- 384.14996 195.9
[M+CH3COO]- 398.16561 188.4
[M+Na-2H]- 360.12643 181.9
[M]+ 339.15121 180.0
[M]- 339.15231 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.