CID 16728620

Chembl239153

Structural Information

Molecular Formula
C16H15BrN4O3
SMILES
C1=CC(=CC(=C1)C(=O)O)COC2=C(C=C(C=C2)Br)/C=N/N=C(N)N
InChI
InChI=1S/C16H15BrN4O3/c17-13-4-5-14(12(7-13)8-20-21-16(18)19)24-9-10-2-1-3-11(6-10)15(22)23/h1-8H,9H2,(H,22,23)(H4,18,19,21)/b20-8+
InChIKey
VTEVXISKMNHGCW-DNTJNYDQSA-N
Compound name
3-[[4-bromo-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenoxy]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.03275 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.04003 179.2
[M+Na]+ 413.02197 186.5
[M-H]- 389.02547 187.9
[M+NH4]+ 408.06657 192.5
[M+K]+ 428.99591 174.4
[M+H-H2O]+ 373.03001 174.0
[M+HCOO]- 435.03095 202.8
[M+CH3COO]- 449.04660 225.3
[M+Na-2H]- 411.00742 182.2
[M]+ 390.03220 195.7
[M]- 390.03330 195.7
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.