CID 462599

Chembl120924

Structural Information

Molecular Formula
C17H18N4O3S
SMILES
COC1=CC(=CC(=C1OC)OC)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C17H18N4O3S/c1-22-11-7-9(8-12(23-2)15(11)24-3)25-13-6-4-5-10-14(13)16(18)21-17(19)20-10/h4-8H,1-3H3,(H4,18,19,20,21)
InChIKey
SKAUOJONUSQFNW-UHFFFAOYSA-N
Compound name
5-(3,4,5-trimethoxyphenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.10995 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11723 182.5
[M+Na]+ 381.09917 192.5
[M-H]- 357.10267 187.5
[M+NH4]+ 376.14377 193.7
[M+K]+ 397.07311 187.0
[M+H-H2O]+ 341.10721 173.2
[M+HCOO]- 403.10815 199.1
[M+CH3COO]- 417.12380 220.1
[M+Na-2H]- 379.08462 185.0
[M]+ 358.10940 187.9
[M]- 358.11050 187.9
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.