CID 3066327

110022-75-8

Structural Information

Molecular Formula
C18H24Br2N4O3
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CCOC(=O)CNCCCN(C)C
InChI
InChI=1S/C18H24Br2N4O3/c1-12-22-17-14(9-13(19)10-15(17)20)18(26)24(12)7-8-27-16(25)11-21-5-4-6-23(2)3/h9-10,21H,4-8,11H2,1-3H3
InChIKey
YXBKEIAQFFLSEG-UHFFFAOYSA-N
Compound name
2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl 2-[3-(dimethylamino)propylamino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

502.0215 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.02878 181.9
[M+Na]+ 525.01072 190.0
[M-H]- 501.01422 187.4
[M+NH4]+ 520.05532 193.1
[M+K]+ 540.98466 174.2
[M+H-H2O]+ 485.01876 185.7
[M+HCOO]- 547.01970 195.1
[M+CH3COO]- 561.03535 240.3
[M+Na-2H]- 522.99617 185.3
[M]+ 502.02095 220.1
[M]- 502.02205 220.1
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.