CID 3049418

Brn 1825652

Structural Information

Molecular Formula
C11H6Br2N4O2
SMILES
COC(=O)C1=CC(=C(C(=C1)Br)NN=C(C#N)C#N)Br
InChI
InChI=1S/C11H6Br2N4O2/c1-19-11(18)6-2-8(12)10(9(13)3-6)17-16-7(4-14)5-15/h2-3,17H,1H3
InChIKey
TVMVOKNQGWKQDD-UHFFFAOYSA-N
Compound name
methyl 3,5-dibromo-4-[2-(dicyanomethylidene)hydrazinyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.88574 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.89302 149.1
[M+Na]+ 406.87496 159.4
[M-H]- 382.87846 151.0
[M+NH4]+ 401.91956 159.1
[M+K]+ 422.84890 146.6
[M+H-H2O]+ 366.88300 143.0
[M+HCOO]- 428.88394 163.8
[M+CH3COO]- 442.89959 237.6
[M+Na-2H]- 404.86041 151.5
[M]+ 383.88519 164.5
[M]- 383.88629 164.5
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.