CID 2776

Cl-387785

Structural Information

Molecular Formula
C18H13BrN4O
SMILES
CC#CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI
InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKey
BTYYWOYVBXILOJ-UHFFFAOYSA-N
Compound name
N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

36
References

1981
Patents

380.02728 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03456 180.8
[M+Na]+ 403.01650 192.5
[M-H]- 379.02000 183.3
[M+NH4]+ 398.06110 191.8
[M+K]+ 418.99044 176.9
[M+H-H2O]+ 363.02454 170.7
[M+HCOO]- 425.02548 195.9
[M+CH3COO]- 439.04113 189.8
[M+Na-2H]- 401.00195 186.0
[M]+ 380.02673 190.8
[M]- 380.02783 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe