CID 462594

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

Structural Information

Molecular Formula
C15H11N5S
SMILES
C1=CC2=C(C(=C1)SC3=CC=C(C=C3)C#N)C(=NC(=N2)N)N
InChI
InChI=1S/C15H11N5S/c16-8-9-4-6-10(7-5-9)21-12-3-1-2-11-13(12)14(17)20-15(18)19-11/h1-7H,(H4,17,18,19,20)
InChIKey
NFTAQIKJNIWXLG-UHFFFAOYSA-N
Compound name
4-(2,4-diaminoquinazolin-5-yl)sulfanylbenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

293.07352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.08080 172.3
[M+Na]+ 316.06274 184.1
[M-H]- 292.06624 175.3
[M+NH4]+ 311.10734 184.2
[M+K]+ 332.03668 176.0
[M+H-H2O]+ 276.07078 157.3
[M+HCOO]- 338.07172 185.4
[M+CH3COO]- 352.08737 181.2
[M+Na-2H]- 314.04819 175.6
[M]+ 293.07297 166.5
[M]- 293.07407 166.5
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.