CID 3534

5-(4-morpholin-4-yl-phenylsulfanyl)-2,4-quinazolinediamine

Structural Information

Molecular Formula
C18H19N5OS
SMILES
C1COCCN1C2=CC=C(C=C2)SC3=CC=CC4=C3C(=NC(=N4)N)N
InChI
InChI=1S/C18H19N5OS/c19-17-16-14(21-18(20)22-17)2-1-3-15(16)25-13-6-4-12(5-7-13)23-8-10-24-11-9-23/h1-7H,8-11H2,(H4,19,20,21,22)
InChIKey
CZLWCJRHDBTCGQ-UHFFFAOYSA-N
Compound name
5-(4-morpholin-4-ylphenyl)sulfanylquinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

353.13104 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.13832 180.8
[M+Na]+ 376.12026 188.2
[M-H]- 352.12376 186.6
[M+NH4]+ 371.16486 188.6
[M+K]+ 392.09420 181.6
[M+H-H2O]+ 336.12830 170.1
[M+HCOO]- 398.12924 192.1
[M+CH3COO]- 412.14489 189.2
[M+Na-2H]- 374.10571 184.3
[M]+ 353.13049 177.4
[M]- 353.13159 177.4
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