CID 9635624

2-(allyloxy)-5-bromobenzaldehyde n-(3-methylphenyl)thiosemicarbazone

Structural Information

Molecular Formula
C18H18BrN3OS
SMILES
CC1=CC(=CC=C1)NC(=S)N/N=C/C2=C(C=CC(=C2)Br)OCC=C
InChI
InChI=1S/C18H18BrN3OS/c1-3-9-23-17-8-7-15(19)11-14(17)12-20-22-18(24)21-16-6-4-5-13(2)10-16/h3-8,10-12H,1,9H2,2H3,(H2,21,22,24)/b20-12+
InChIKey
DIXVFFMRDZGRFF-UDWIEESQSA-N
Compound name
1-[(E)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-(3-methylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0354 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04268 177.4
[M+Na]+ 426.02462 186.4
[M-H]- 402.02812 187.1
[M+NH4]+ 421.06922 192.5
[M+K]+ 441.99856 171.4
[M+H-H2O]+ 386.03266 173.7
[M+HCOO]- 448.03360 196.6
[M+CH3COO]- 462.04925 224.5
[M+Na-2H]- 424.01007 180.9
[M]+ 403.03485 197.4
[M]- 403.03595 197.4
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.