CID 16728624

Chembl238546

Structural Information

Molecular Formula
C22H21BrN4O2
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)COC3=C(C=C(C=C3)Br)/C=N/N=C(N)N
InChI
InChI=1S/C22H21BrN4O2/c23-19-8-11-21(18(12-19)13-26-27-22(24)25)29-15-17-6-9-20(10-7-17)28-14-16-4-2-1-3-5-16/h1-13H,14-15H2,(H4,24,25,27)/b26-13+
InChIKey
DFOUHRPBSZIALE-LGJNPRDNSA-N
Compound name
2-[(E)-[5-bromo-2-[(4-phenylmethoxyphenyl)methoxy]phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

452.08478 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09206 198.4
[M+Na]+ 475.07400 204.8
[M-H]- 451.07750 210.6
[M+NH4]+ 470.11860 209.7
[M+K]+ 491.04794 192.0
[M+H-H2O]+ 435.08204 192.1
[M+HCOO]- 497.08298 223.3
[M+CH3COO]- 511.09863 237.9
[M+Na-2H]- 473.05945 202.4
[M]+ 452.08423 216.1
[M]- 452.08533 216.1
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

No patent data available for this compound.