CID 490663

Chembl355151

Structural Information

Molecular Formula
C16H12N4
SMILES
C1=CC=C(C=C1)C#CC2=C3C(=CC=C2)N=C(N=C3N)N
InChI
InChI=1S/C16H12N4/c17-15-14-12(10-9-11-5-2-1-3-6-11)7-4-8-13(14)19-16(18)20-15/h1-8H,(H4,17,18,19,20)
InChIKey
JJIPCQLHXJBVJW-UHFFFAOYSA-N
Compound name
5-(2-phenylethynyl)quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

260.1062 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11348 166.4
[M+Na]+ 283.09542 177.2
[M-H]- 259.09892 167.5
[M+NH4]+ 278.14002 178.3
[M+K]+ 299.06936 168.1
[M+H-H2O]+ 243.10346 151.0
[M+HCOO]- 305.10440 181.7
[M+CH3COO]- 319.12005 175.0
[M+Na-2H]- 281.08087 171.1
[M]+ 260.10565 157.2
[M]- 260.10675 157.2
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