CID 51061042

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

Structural Information

Molecular Formula
C17H18BrN3OS
SMILES
CCNC(=S)N/N=C/C1=C(C=CC(=C1)Br)OCC2=CC=CC=C2
InChI
InChI=1S/C17H18BrN3OS/c1-2-19-17(23)21-20-11-14-10-15(18)8-9-16(14)22-12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3,(H2,19,21,23)/b20-11+
InChIKey
CQSHRJVKEOSSCL-RGVLZGJSSA-N
Compound name
1-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.0354 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04268 173.7
[M+Na]+ 414.02462 182.1
[M-H]- 390.02812 183.2
[M+NH4]+ 409.06922 189.1
[M+K]+ 429.99856 167.9
[M+H-H2O]+ 374.03266 170.1
[M+HCOO]- 436.03360 193.2
[M+CH3COO]- 450.04925 221.3
[M+Na-2H]- 412.01007 178.4
[M]+ 391.03485 193.8
[M]- 391.03595 193.8
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.