CID 5286802

5844-03-1

Structural Information

Molecular Formula
C17H16BrN5O3
SMILES
COC1=C(C(=CC(=C1)/C=C(\C#N)/C2=NN(C(=C2C#N)N)CCO)Br)OC
InChI
InChI=1S/C17H16BrN5O3/c1-25-14-7-10(6-13(18)16(14)26-2)5-11(8-19)15-12(9-20)17(21)23(22-15)3-4-24/h5-7,24H,3-4,21H2,1-2H3/b11-5+
InChIKey
CXNUJQORBQTHPV-VZUCSPMQSA-N
Compound name
5-amino-3-[(Z)-2-(3-bromo-4,5-dimethoxyphenyl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

417.04364 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.050916 180.6
[M+Na]+ 440.032858 191.6
[M-H]- 416.036364 181.6
[M+NH4]+ 435.077463 188.1
[M+K]+ 456.006798 181.2
[M+H-H2O]+ 400.040900 166.8
[M+HCOO]- 462.041841 192.1
[M+CH3COO]- 476.057491 239.2
[M+Na-2H]- 438.018306 178.3
[M]+ 417.04309142 185.6
[M]- 417.04418858 185.6
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

No patent data available for this compound.