CID 9574998

Ads-j3

Structural Information

Molecular Formula
C22H18BrN3O2
SMILES
CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)N/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H18BrN3O2/c1-15-5-9-17(10-6-15)21(27)25-20-4-2-3-18(13-20)22(28)26-24-14-16-7-11-19(23)12-8-16/h2-14H,1H3,(H,25,27)(H,26,28)/b24-14+
InChIKey
VTKCLOKBPGGQSZ-ZVHZXABRSA-N
Compound name
N-[(E)-(4-bromophenyl)methylideneamino]-3-[(4-methylbenzoyl)amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

435.05823 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.06551 195.1
[M+Na]+ 458.04745 202.1
[M-H]- 434.05095 207.4
[M+NH4]+ 453.09205 207.3
[M+K]+ 474.02139 189.3
[M+H-H2O]+ 418.05549 190.1
[M+HCOO]- 480.05643 218.2
[M+CH3COO]- 494.07208 231.4
[M+Na-2H]- 456.03290 199.0
[M]+ 435.05768 212.5
[M]- 435.05878 212.5
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

patents stripe