CID 446244

5-phenylsulfanyl-2,4-quinazolinediamine

Structural Information

Molecular Formula
C14H12N4S
SMILES
C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C14H12N4S/c15-13-12-10(17-14(16)18-13)7-4-8-11(12)19-9-5-2-1-3-6-9/h1-8H,(H4,15,16,17,18)
InChIKey
BUFDQCGCADQQQY-UHFFFAOYSA-N
Compound name
5-phenylsulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

49
Patents

268.07828 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.085556 156.8
[M+Na]+ 291.067498 166.7
[M-H]- 267.071004 161.4
[M+NH4]+ 286.112103 171.4
[M+K]+ 307.041438 159.6
[M+H-H2O]+ 251.075540 148.4
[M+HCOO]- 313.076481 174.2
[M+CH3COO]- 327.092131 168.2
[M+Na-2H]- 289.052946 162.8
[M]+ 268.07773142 156.0
[M]- 268.07882858 156.0
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

patents stripe