CID 24978525

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-(methylsulfonylmethylamino)ethyl]furan-2-yl]quinazolin-4-amine

Structural Information

Molecular Formula
C29H26ClFN4O4S
SMILES
CS(=O)(=O)CNCCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
InChI
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)18-32-12-11-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-17-33-26)35-22-6-9-28(25(30)15-22)38-16-19-3-2-4-21(31)13-19/h2-10,13-15,17,32H,11-12,16,18H2,1H3,(H,33,34,35)
InChIKey
NPXCIGCUSWLZIQ-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-(methylsulfonylmethylamino)ethyl]furan-2-yl]quinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.1347 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.141976 237.8
[M+Na]+ 603.123918 247.0
[M-H]- 579.127424 248.9
[M+NH4]+ 598.168523 240.6
[M+K]+ 619.097858 239.6
[M+H-H2O]+ 563.131960 225.8
[M+HCOO]- 625.132901 248.8
[M+CH3COO]- 639.148551 244.7
[M+Na-2H]- 601.109366 240.0
[M]+ 580.13415142 247.3
[M]- 580.13524858 247.3
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.