CID 462591

Tcmdc-137179

Structural Information

Molecular Formula
C14H11FN4S
SMILES
C1=CC2=C(C(=C1)SC3=CC=C(C=C3)F)C(=NC(=N2)N)N
InChI
InChI=1S/C14H11FN4S/c15-8-4-6-9(7-5-8)20-11-3-1-2-10-12(11)13(16)19-14(17)18-10/h1-7H,(H4,16,17,18,19)
InChIKey
DSDJGZZQAUENDD-UHFFFAOYSA-N
Compound name
5-(4-fluorophenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

286.06885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.07613 160.3
[M+Na]+ 309.05807 171.0
[M-H]- 285.06157 163.8
[M+NH4]+ 304.10267 174.4
[M+K]+ 325.03201 163.5
[M+H-H2O]+ 269.06611 151.0
[M+HCOO]- 331.06705 176.6
[M+CH3COO]- 345.08270 171.4
[M+Na-2H]- 307.04352 164.9
[M]+ 286.06830 158.9
[M]- 286.06940 158.9
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.