CID 4216841

1-(4-(4-(bromophenylazo)phenyl)hexahydro-1h-azepine

Structural Information

Molecular Formula
C18H20BrN3
SMILES
C1CCCN(CC1)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)Br
InChI
InChI=1S/C18H20BrN3/c19-15-5-7-16(8-6-15)20-21-17-9-11-18(12-10-17)22-13-3-1-2-4-14-22/h5-12H,1-4,13-14H2
InChIKey
LPFNVXGWARDXQR-UHFFFAOYSA-N
Compound name
[4-(azepan-1-yl)phenyl]-(4-bromophenyl)diazene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.08405 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.09133 176.3
[M+Na]+ 380.07327 182.2
[M-H]- 356.07677 188.6
[M+NH4]+ 375.11787 190.6
[M+K]+ 396.04721 175.2
[M+H-H2O]+ 340.08131 172.7
[M+HCOO]- 402.08225 196.8
[M+CH3COO]- 416.09790 187.7
[M+Na-2H]- 378.05872 181.9
[M]+ 357.08350 187.7
[M]- 357.08460 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.