CID 118010275

1698028-12-4

Structural Information

Molecular Formula
C17H18BrCl2FN4O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=NC(=NC3=C(C(=C(C=C32)Cl)Br)F)Cl
InChI
InChI=1S/C17H18BrCl2FN4O2/c1-17(2,3)27-16(26)25-6-4-24(5-7-25)14-9-8-10(19)11(18)12(21)13(9)22-15(20)23-14/h8H,4-7H2,1-3H3
InChIKey
SESOKJMWCYVSSI-UHFFFAOYSA-N
Compound name
tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

168
Patents

477.9974 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.00468 200.3
[M+Na]+ 500.98662 204.8
[M+NH4]+ 496.03122 202.4
[M+K]+ 516.96056 203.7
[M-H]- 476.99012 198.8
[M+Na-2H]- 498.97207 200.8
[M]+ 477.99685 199.8
[M]- 477.99795 199.8
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