CID 2776

194423-06-8

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

1998
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.