CID 3537

5-[4-tert-butylphenylsulfanyl]-2,4-quinazolinediamine

Structural Information

Molecular Formula
C18H20N4S
SMILES
CC(C)(C)C1=CC=C(C=C1)SC2=CC=CC3=C2C(=NC(=N3)N)N
InChI
InChI=1S/C18H20N4S/c1-18(2,3)11-7-9-12(10-8-11)23-14-6-4-5-13-15(14)16(19)22-17(20)21-13/h4-10H,1-3H3,(H4,19,20,21,22)
InChIKey
MNYDVPDMLAJJPB-UHFFFAOYSA-N
Compound name
5-(4-tert-butylphenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

324.14087 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.14815 177.9
[M+Na]+ 347.13009 187.1
[M-H]- 323.13359 182.4
[M+NH4]+ 342.17469 190.6
[M+K]+ 363.10403 179.8
[M+H-H2O]+ 307.13813 169.3
[M+HCOO]- 369.13907 192.2
[M+CH3COO]- 383.15472 187.9
[M+Na-2H]- 345.11554 181.7
[M]+ 324.14032 178.2
[M]- 324.14142 178.2
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