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

172
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 195.5
[M+Na]+ 500.98662 208.4
[M-H]- 476.99012 198.6
[M+NH4]+ 496.03122 205.5
[M+K]+ 516.96056 194.3
[M+H-H2O]+ 460.99466 192.2
[M+HCOO]- 522.99560 194.9
[M+CH3COO]- 537.01125 227.6
[M+Na-2H]- 498.97207 197.4
[M]+ 477.99685 215.5
[M]- 477.99795 215.5
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