CID 1560402

Smer28

Structural Information

Molecular Formula
C11H10BrN3
SMILES
C=CCNC1=NC=NC2=C1C=C(C=C2)Br
InChI
InChI=1S/C11H10BrN3/c1-2-5-13-11-9-6-8(12)3-4-10(9)14-7-15-11/h2-4,6-7H,1,5H2,(H,13,14,15)
InChIKey
BCPOLXUSCUFDGE-UHFFFAOYSA-N
Compound name
6-bromo-N-prop-2-enylquinazolin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

121
Patents

263.0058 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.013076 147.7
[M+Na]+ 285.995018 159.8
[M-H]- 261.998524 152.3
[M+NH4]+ 281.039623 166.4
[M+K]+ 301.968958 147.0
[M+H-H2O]+ 246.003060 146.1
[M+HCOO]- 308.004001 167.7
[M+CH3COO]- 322.019651 161.8
[M+Na-2H]- 283.980466 158.0
[M]+ 263.00525142 166.1
[M]- 263.00634858 166.1
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