CID 3059662

Brn 6005050

Structural Information

Molecular Formula
C18H16BrN5O3
SMILES
C1=CC=C(C=C1)NC(=O)NC(=O)CNCN2C=NC3=C(C2=O)C=C(C=C3)Br
InChI
InChI=1S/C18H16BrN5O3/c19-12-6-7-15-14(8-12)17(26)24(11-21-15)10-20-9-16(25)23-18(27)22-13-4-2-1-3-5-13/h1-8,11,20H,9-10H2,(H2,22,23,25,27)
InChIKey
ZDWUAPQBQZUNSI-UHFFFAOYSA-N
Compound name
2-[(6-bromo-4-oxoquinazolin-3-yl)methylamino]-N-(phenylcarbamoyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.04364 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.05092 184.7
[M+Na]+ 452.03286 192.7
[M-H]- 428.03636 191.7
[M+NH4]+ 447.07746 195.2
[M+K]+ 468.00680 180.1
[M+H-H2O]+ 412.04090 179.8
[M+HCOO]- 474.04184 204.2
[M+CH3COO]- 488.05749 227.1
[M+Na-2H]- 450.01831 192.2
[M]+ 429.04309 202.9
[M]- 429.04419 202.9
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.