CID 3066321

110009-09-1

Structural Information

Molecular Formula
C17H21Br2N3O3
SMILES
CCN(CC)CC(=O)OCCN1C(=NC2=C(C1=O)C=C(C=C2Br)Br)C
InChI
InChI=1S/C17H21Br2N3O3/c1-4-21(5-2)10-15(23)25-7-6-22-11(3)20-16-13(17(22)24)8-12(18)9-14(16)19/h8-9H,4-7,10H2,1-3H3
InChIKey
XVUJEYJYBBIJPU-UHFFFAOYSA-N
Compound name
2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl 2-(diethylamino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.99496 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.00224 174.7
[M+Na]+ 495.98418 184.4
[M-H]- 471.98768 180.7
[M+NH4]+ 491.02878 187.5
[M+K]+ 511.95812 169.2
[M+H-H2O]+ 455.99222 179.9
[M+HCOO]- 517.99316 187.8
[M+CH3COO]- 532.00881 234.2
[M+Na-2H]- 493.96963 178.5
[M]+ 472.99441 213.6
[M]- 472.99551 213.6
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.