CID 16728628

Chembl238549

Structural Information

Molecular Formula
C16H16BrN5O4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])COC2=C(C=C(C=C2)Br)/C=N/N=C(N)N
InChI
InChI=1S/C16H16BrN5O4/c1-25-14-5-3-13(22(23)24)7-11(14)9-26-15-4-2-12(17)6-10(15)8-20-21-16(18)19/h2-8H,9H2,1H3,(H4,18,19,21)/b20-8+
InChIKey
JKNUTYSKDFLYQX-DNTJNYDQSA-N
Compound name
2-[(E)-[5-bromo-2-[(2-methoxy-5-nitrophenyl)methoxy]phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.03857 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04585 185.4
[M+Na]+ 444.02779 191.9
[M-H]- 420.03129 195.2
[M+NH4]+ 439.07239 197.4
[M+K]+ 460.00173 176.7
[M+H-H2O]+ 404.03583 183.3
[M+HCOO]- 466.03677 211.5
[M+CH3COO]- 480.05242 227.0
[M+Na-2H]- 442.01324 190.6
[M]+ 421.03802 202.9
[M]- 421.03912 202.9
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.