CID 51060969

5-bromo-2-(2-propynyloxy)benzaldehyde n-phenylthiosemicarbazone

Structural Information

Molecular Formula
C17H14BrN3OS
SMILES
C#CCOC1=C(C=C(C=C1)Br)/C=N/NC(=S)NC2=CC=CC=C2
InChI
InChI=1S/C17H14BrN3OS/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/h1,3-9,11-12H,10H2,(H2,20,21,23)/b19-12+
InChIKey
BPLWEWVTKSIHII-XDHOZWIPSA-N
Compound name
1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-phenylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.0041 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.01138 169.3
[M+Na]+ 409.99332 172.3
[M+NH4]+ 405.03792 170.8
[M+K]+ 425.96726 166.6
[M-H]- 385.99682 166.0
[M+Na-2H]- 407.97877 172.0
[M]+ 387.00355 167.4
[M]- 387.00465 167.4
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.