CID 462605

Chembl122628

Structural Information

Molecular Formula
C19H19N5S
SMILES
CC(C)(C)C1=CC=C(C=C1)SC2=C(C=CC3=C2C(=NC(=N3)N)N)C#N
InChI
InChI=1S/C19H19N5S/c1-19(2,3)12-5-7-13(8-6-12)25-16-11(10-20)4-9-14-15(16)17(21)24-18(22)23-14/h4-9H,1-3H3,(H4,21,22,23,24)
InChIKey
BLDMXLOPWFCNKJ-UHFFFAOYSA-N
Compound name
2,4-diamino-5-(4-tert-butylphenyl)sulfanylquinazoline-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.1361 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14338 194.1
[M+Na]+ 372.12532 205.0
[M-H]- 348.12882 197.1
[M+NH4]+ 367.16992 204.2
[M+K]+ 388.09926 197.1
[M+H-H2O]+ 332.13336 179.0
[M+HCOO]- 394.13430 204.4
[M+CH3COO]- 408.14995 201.5
[M+Na-2H]- 370.11077 195.2
[M]+ 349.13555 189.2
[M]- 349.13665 189.2
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

No patent data available for this compound.