CID 1208159

111218-73-6

Structural Information

Molecular Formula
C17H16BrN5O2
SMILES
C1CN(CCN1C2=NC3=C(C=C(C=C3)Br)C(=N2)N)C(=O)C4=CC=CO4
InChI
InChI=1S/C17H16BrN5O2/c18-11-3-4-13-12(10-11)15(19)21-17(20-13)23-7-5-22(6-8-23)16(24)14-2-1-9-25-14/h1-4,9-10H,5-8H2,(H2,19,20,21)
InChIKey
MPAIBNCLPBBQKT-UHFFFAOYSA-N
Compound name
[4-(4-amino-6-bromoquinazolin-2-yl)piperazin-1-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

401.04874 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.05602 184.7
[M+Na]+ 424.03796 195.3
[M-H]- 400.04146 193.0
[M+NH4]+ 419.08256 195.0
[M+K]+ 440.01190 183.8
[M+H-H2O]+ 384.04600 180.8
[M+HCOO]- 446.04694 198.6
[M+CH3COO]- 460.06259 195.6
[M+Na-2H]- 422.02341 188.3
[M]+ 401.04819 201.6
[M]- 401.04929 201.6
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.