CID 462607

Chembl121669

Structural Information

Molecular Formula
C22H28N4OS
SMILES
CC(C)COC1=C(C2=C(C=C1)N=C(N=C2N)N)SC3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C22H28N4OS/c1-13(2)12-27-17-11-10-16-18(20(23)26-21(24)25-16)19(17)28-15-8-6-14(7-9-15)22(3,4)5/h6-11,13H,12H2,1-5H3,(H4,23,24,25,26)
InChIKey
WOPRRSHZEFGSJJ-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)sulfanyl-6-(2-methylpropoxy)quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.1984 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.20568 199.0
[M+Na]+ 419.18762 206.4
[M-H]- 395.19112 203.0
[M+NH4]+ 414.23222 208.7
[M+K]+ 435.16156 199.8
[M+H-H2O]+ 379.19566 189.7
[M+HCOO]- 441.19660 211.0
[M+CH3COO]- 455.21225 229.8
[M+Na-2H]- 417.17307 199.4
[M]+ 396.19785 201.7
[M]- 396.19895 201.7
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.