CID 6867210

303105-89-7

Structural Information

Molecular Formula
C21H25BrN4O2
SMILES
COC1=C(C=C(C=C1)/C=N/NC(=O)CN2CCN(CC2)CC3=CC=CC=C3)Br
InChI
InChI=1S/C21H25BrN4O2/c1-28-20-8-7-18(13-19(20)22)14-23-24-21(27)16-26-11-9-25(10-12-26)15-17-5-3-2-4-6-17/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,27)/b23-14+
InChIKey
QCLGUCXHTZJQFZ-OEAKJJBVSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

444.1161 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.12338 196.6
[M+Na]+ 467.10532 202.1
[M-H]- 443.10882 205.4
[M+NH4]+ 462.14992 206.3
[M+K]+ 483.07926 189.5
[M+H-H2O]+ 427.11336 191.0
[M+HCOO]- 489.11430 213.6
[M+CH3COO]- 503.12995 230.2
[M+Na-2H]- 465.09077 199.6
[M]+ 444.11555 212.9
[M]- 444.11665 212.9
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.