CID 51060900

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

Structural Information

Molecular Formula
C13H14BrN3OS
SMILES
CCNC(=S)N/N=C/C1=C(C=CC(=C1)Br)OCC#C
InChI
InChI=1S/C13H14BrN3OS/c1-3-7-18-12-6-5-11(14)8-10(12)9-16-17-13(19)15-4-2/h1,5-6,8-9H,4,7H2,2H3,(H2,15,17,19)/b16-9+
InChIKey
KZCMZNPGOAQJSU-CXUHLZMHSA-N
Compound name
1-[(E)-(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-3-ethylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.0041 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.01138 158.1
[M+Na]+ 361.99332 159.4
[M+NH4]+ 357.03792 159.1
[M+K]+ 377.96726 154.9
[M-H]- 337.99682 152.7
[M+Na-2H]- 359.97877 158.3
[M]+ 339.00355 155.1
[M]- 339.00465 155.1
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.