CID 4708

194423-15-9

Structural Information

Molecular Formula
C17H13BrN4O
SMILES
C=CC(=O)NC1=CC2=C(C=C1)N=CN=C2NC3=CC(=CC=C3)Br
InChI
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKey
HTUBKQUPEREOGA-UHFFFAOYSA-N
Compound name
N-[4-(3-bromoanilino)quinazolin-6-yl]prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

72
References

150
Patents

368.02728 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.03456 174.5
[M+Na]+ 391.01650 184.5
[M-H]- 367.02000 181.7
[M+NH4]+ 386.06110 188.2
[M+K]+ 406.99044 170.8
[M+H-H2O]+ 351.02454 170.8
[M+HCOO]- 413.02548 194.0
[M+CH3COO]- 427.04113 186.3
[M+Na-2H]- 389.00195 182.7
[M]+ 368.02673 192.0
[M]- 368.02783 192.0
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