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 163.5
[M+Na]+ 361.99332 174.9
[M-H]- 337.99682 167.9
[M+NH4]+ 357.03792 179.2
[M+K]+ 377.96726 161.5
[M+H-H2O]+ 322.00136 154.9
[M+HCOO]- 384.00230 179.3
[M+CH3COO]- 398.01795 217.4
[M+Na-2H]- 359.97877 166.1
[M]+ 339.00355 176.5
[M]- 339.00465 176.5
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.