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

19
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.