CID 3061445

1-piperazinecarboxamide, 4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-n-(2-fluorophenyl)-, hydrochloride, hydrate (1:1:1)

Structural Information

Molecular Formula
C21H23FN6O3
SMILES
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)NC4=CC=CC=C4F)N)OC
InChI
InChI=1S/C21H23FN6O3/c1-30-17-11-13-16(12-18(17)31-2)24-20(26-19(13)23)27-7-9-28(10-8-27)21(29)25-15-6-4-3-5-14(15)22/h3-6,11-12H,7-10H2,1-2H3,(H,25,29)(H2,23,24,26)
InChIKey
DMKQEBHVFKNFSZ-UHFFFAOYSA-N
Compound name
4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-(2-fluorophenyl)piperazine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

426.18158 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.18886 204.4
[M+Na]+ 449.17080 210.7
[M-H]- 425.17430 207.7
[M+NH4]+ 444.21540 208.5
[M+K]+ 465.14474 204.6
[M+H-H2O]+ 409.17884 190.4
[M+HCOO]- 471.17978 217.3
[M+CH3COO]- 485.19543 210.6
[M+Na-2H]- 447.15625 205.8
[M]+ 426.18103 201.4
[M]- 426.18213 201.4
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

patents stripe