CID 51060709

2-(benzyloxy)-5-bromobenzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C21H18BrN3OS
SMILES
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Br)/C=N/NC(=S)NC3=CC=CC=C3
InChI
InChI=1S/C21H18BrN3OS/c22-18-11-12-20(26-15-16-7-3-1-4-8-16)17(13-18)14-23-25-21(27)24-19-9-5-2-6-10-19/h1-14H,15H2,(H2,24,25,27)/b23-14+
InChIKey
JGFLIJSDRZGSSS-OEAKJJBVSA-N
Compound name
1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.0354 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.04268 185.7
[M+Na]+ 462.02462 193.5
[M-H]- 438.02812 197.8
[M+NH4]+ 457.06922 198.7
[M+K]+ 477.99856 178.9
[M+H-H2O]+ 422.03266 181.6
[M+HCOO]- 484.03360 205.4
[M+CH3COO]- 498.04925 228.5
[M+Na-2H]- 460.01007 191.1
[M]+ 439.03485 204.7
[M]- 439.03595 204.7
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.