CID 9635676

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

Structural Information

Molecular Formula
C17H16BrN3OS
SMILES
C=CCOC1=C(C=C(C=C1)Br)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H16BrN3OS/c1-2-10-22-16-9-8-14(18)11-13(16)12-19-21-17(23)20-15-6-4-3-5-7-15/h2-9,11-12H,1,10H2,(H2,20,21,23)/b19-12+
InChIKey
XWTSFXUTLQQXAC-XDHOZWIPSA-N
Compound name
1-[(E)-(5-bromo-2-prop-2-enoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.01974 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.02702 172.8
[M+Na]+ 412.00896 181.5
[M-H]- 388.01246 182.3
[M+NH4]+ 407.05356 188.2
[M+K]+ 427.98290 166.7
[M+H-H2O]+ 372.01700 169.2
[M+HCOO]- 434.01794 192.5
[M+CH3COO]- 448.03359 220.6
[M+Na-2H]- 409.99441 177.5
[M]+ 389.01919 192.2
[M]- 389.02029 192.2
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.