PubChemLite - 388082-81-3 (C28H25ClFN5O3S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNCC1=NC(=CS1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl

InChI

InChI=1S/C28H25ClFN5O3S2/c1-40(36,37)10-9-31-14-27-35-25(16-39-27)19-5-7-24-22(12-19)28(33-17-32-24)34-21-6-8-26(23(29)13-21)38-15-18-3-2-4-20(30)11-18/h2-8,11-13,16-17,31H,9-10,14-15H2,1H3,(H,32,33,34)

InChIKey

MNNXRVSQOABRRP-UHFFFAOYSA-N

Compound name

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-methylsulfonylethylamino)methyl]-1,3-thiazol-4-yl]quinazolin-4-amine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	598.11438	234.3
[M+Na]+	620.09632	249.3
[M+NH4]+	615.14092	239.7
[M+K]+	636.07026	238.1
[M-H]-	596.09982	240.6
[M+Na-2H]-	618.08177	244.1
[M]+	597.10655	239.4
[M]-	597.10765	239.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.11438

234.3

[M+Na]+

620.09632

249.3

[M+NH4]+

615.14092

239.7

[M+K]+

636.07026

238.1

[M-H]-

596.09982

240.6

[M+Na-2H]-

618.08177

244.1

[M]+

597.10655

239.4

[M]-

597.10765

239.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

388082-81-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe