CID 16728641

Chembl238759

Structural Information

Molecular Formula
C16H16BrClN4O2
SMILES
COC1=CC(=CC(=C1OCC2=CC=C(C=C2)Cl)/C=N/N=C(N)N)Br
InChI
InChI=1S/C16H16BrClN4O2/c1-23-14-7-12(17)6-11(8-21-22-16(19)20)15(14)24-9-10-2-4-13(18)5-3-10/h2-8H,9H2,1H3,(H4,19,20,22)/b21-8+
InChIKey
PGCSGHLAKPSCJY-ODCIPOBUSA-N
Compound name
2-[(E)-[5-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.01453 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.02181 185.0
[M+Na]+ 433.00375 195.0
[M-H]- 409.00725 195.2
[M+NH4]+ 428.04835 199.9
[M+K]+ 448.97769 181.2
[M+H-H2O]+ 393.01179 180.9
[M+HCOO]- 455.01273 206.4
[M+CH3COO]- 469.02838 229.6
[M+Na-2H]- 430.98920 188.3
[M]+ 410.01398 205.9
[M]- 410.01508 205.9
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.