CID 16728618

Chembl241251

Structural Information

Molecular Formula
C17H17BrN4O3
SMILES
COC(=O)C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)/C=N/N=C(N)N
InChI
InChI=1S/C17H17BrN4O3/c1-24-16(23)12-4-2-11(3-5-12)10-25-15-7-6-14(18)8-13(15)9-21-22-17(19)20/h2-9H,10H2,1H3,(H4,19,20,22)/b21-9+
InChIKey
SRLVQTIMOXASFQ-ZVBGSRNCSA-N
Compound name
methyl 4-[[4-bromo-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

404.0484 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.05568 183.8
[M+Na]+ 427.03762 191.2
[M-H]- 403.04112 193.7
[M+NH4]+ 422.08222 197.4
[M+K]+ 443.01156 179.8
[M+H-H2O]+ 387.04566 178.3
[M+HCOO]- 449.04660 208.6
[M+CH3COO]- 463.06225 229.5
[M+Na-2H]- 425.02307 186.8
[M]+ 404.04785 202.3
[M]- 404.04895 202.3
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.