CID 1714

4-[3-methylsulfanylanilino]-6,7-dimethoxyquinazoline

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)SC)OC
InChI
InChI=1S/C17H17N3O2S/c1-21-15-8-13-14(9-16(15)22-2)18-10-19-17(13)20-11-5-4-6-12(7-11)23-3/h4-10H,1-3H3,(H,18,19,20)
InChIKey
FUSDVOSGGMBSMK-UHFFFAOYSA-N
Compound name
6,7-dimethoxy-N-(3-methylsulfanylphenyl)quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

19
Patents

327.10416 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.111436 174.1
[M+Na]+ 350.093378 183.7
[M-H]- 326.096884 179.5
[M+NH4]+ 345.137983 187.1
[M+K]+ 366.067318 178.1
[M+H-H2O]+ 310.101420 164.7
[M+HCOO]- 372.102361 191.0
[M+CH3COO]- 386.118011 185.1
[M+Na-2H]- 348.078826 179.1
[M]+ 327.10361142 179.8
[M]- 327.10470858 179.8
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

patents stripe