CID 462598

Chembl122647

Structural Information

Molecular Formula
C16H16N4O2S
SMILES
COC1=C(C=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N)OC
InChI
InChI=1S/C16H16N4O2S/c1-21-11-7-6-9(8-12(11)22-2)23-13-5-3-4-10-14(13)15(17)20-16(18)19-10/h3-8H,1-2H3,(H4,17,18,19,20)
InChIKey
BNKUREMMBAOSNT-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.0994 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.10668 174.2
[M+Na]+ 351.08862 184.2
[M-H]- 327.09212 179.0
[M+NH4]+ 346.13322 186.5
[M+K]+ 367.06256 178.1
[M+H-H2O]+ 311.09666 165.1
[M+HCOO]- 373.09760 191.1
[M+CH3COO]- 387.11325 184.8
[M+Na-2H]- 349.07407 177.8
[M]+ 328.09885 177.5
[M]- 328.09995 177.5
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.