CID 462596

4-(2,4-diaminoquinazolin-5-yl)sulfanylphenol

Structural Information

Molecular Formula
C14H12N4OS
SMILES
C1=CC2=C(C(=C1)SC3=CC=C(C=C3)O)C(=NC(=N2)N)N
InChI
InChI=1S/C14H12N4OS/c15-13-12-10(17-14(16)18-13)2-1-3-11(12)20-9-6-4-8(19)5-7-9/h1-7,19H,(H4,15,16,17,18)
InChIKey
OGRUZUGYNICKGM-UHFFFAOYSA-N
Compound name
4-(2,4-diaminoquinazolin-5-yl)sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.07318 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.08046 160.8
[M+Na]+ 307.06240 170.8
[M-H]- 283.06590 164.4
[M+NH4]+ 302.10700 174.2
[M+K]+ 323.03634 163.6
[M+H-H2O]+ 267.07044 152.7
[M+HCOO]- 329.07138 176.9
[M+CH3COO]- 343.08703 171.7
[M+Na-2H]- 305.04785 165.8
[M]+ 284.07263 160.0
[M]- 284.07373 160.0
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.