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 179.3
[M+Na]+ 409.99332 190.6
[M-H]- 385.99682 185.5
[M+NH4]+ 405.03792 192.9
[M+K]+ 425.96726 175.5
[M+H-H2O]+ 370.00136 170.1
[M+HCOO]- 432.00230 195.2
[M+CH3COO]- 446.01795 223.7
[M+Na-2H]- 407.97877 182.1
[M]+ 387.00355 191.4
[M]- 387.00465 191.4
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.