CID 3078629

122001-64-3

Structural Information

Molecular Formula
C27H25Cl2N5O5S
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)COC4=C(C(=C(C=C4)C(=O)C5=CC=CS5)Cl)Cl)N)OC
InChI
InChI=1S/C27H25Cl2N5O5S/c1-37-19-12-16-17(13-20(19)38-2)31-27(32-26(16)30)34-9-7-33(8-10-34)22(35)14-39-18-6-5-15(23(28)24(18)29)25(36)21-4-3-11-40-21/h3-6,11-13H,7-10,14H2,1-2H3,(H2,30,31,32)
InChIKey
ZWYOSKVTUOELAC-UHFFFAOYSA-N
Compound name
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-[2,3-dichloro-4-(thiophene-2-carbonyl)phenoxy]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.09534 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.10262 232.2
[M+Na]+ 624.08456 240.1
[M-H]- 600.08806 240.4
[M+NH4]+ 619.12916 233.6
[M+K]+ 640.05850 234.0
[M+H-H2O]+ 584.09260 221.5
[M+HCOO]- 646.09354 232.5
[M+CH3COO]- 660.10919 237.6
[M+Na-2H]- 622.07001 227.6
[M]+ 601.09479 241.1
[M]- 601.09589 241.1
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.