CID 5740

{4-[3-(6,7-diethoxy-quinazolin-4-ylamino)-phenyl]-thiazol-2-yl}-methanol

Structural Information

Molecular Formula
C22H22N4O3S
SMILES
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C4=CSC(=N4)CO)OCC
InChI
InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25)
InChIKey
ZJESXGUODSBHSK-UHFFFAOYSA-N
Compound name
[4-[3-[(6,7-diethoxyquinazolin-4-yl)amino]phenyl]-1,3-thiazol-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

69
Patents

422.14127 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14855 198.4
[M+Na]+ 445.13049 208.2
[M-H]- 421.13399 205.1
[M+NH4]+ 440.17509 207.1
[M+K]+ 461.10443 201.0
[M+H-H2O]+ 405.13853 188.3
[M+HCOO]- 467.13947 214.6
[M+CH3COO]- 481.15512 207.7
[M+Na-2H]- 443.11594 200.6
[M]+ 422.14072 206.0
[M]- 422.14182 206.0
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