CID 16728622

Chembl239783

Structural Information

Molecular Formula
C16H17BrN4O
SMILES
CC1=CC(=CC=C1)COC2=C(C=C(C=C2)Br)/C=N/N=C(N)N
InChI
InChI=1S/C16H17BrN4O/c1-11-3-2-4-12(7-11)10-22-15-6-5-14(17)8-13(15)9-20-21-16(18)19/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+
InChIKey
BXNNMNYBEAAGHU-AWQFTUOYSA-N
Compound name
2-[(E)-[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.05856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.06584 175.2
[M+Na]+ 383.04778 183.6
[M-H]- 359.05128 185.3
[M+NH4]+ 378.09238 190.9
[M+K]+ 399.02172 170.9
[M+H-H2O]+ 343.05582 170.4
[M+HCOO]- 405.05676 200.8
[M+CH3COO]- 419.07241 223.0
[M+Na-2H]- 381.03323 179.6
[M]+ 360.05801 192.2
[M]- 360.05911 192.2
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.