CID 135679612

5-bromo-2-hydroxybenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C17H16BrN5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C=CC(=C3)Br)O
InChI
InChI=1S/C17H16BrN5O2S/c1-2-25-14-6-3-11(4-7-14)16-20-21-17(26)23(16)22-19-10-12-9-13(18)5-8-15(12)24/h3-10,22,24H,2H2,1H3,(H,21,26)/b19-10+
InChIKey
RQDAXBWZIGMSFN-VXLYETTFSA-N
Compound name
4-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.0208 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.02808 179.3
[M+Na]+ 456.01002 191.5
[M-H]- 432.01352 187.6
[M+NH4]+ 451.05462 190.8
[M+K]+ 471.98396 176.1
[M+H-H2O]+ 416.01806 176.4
[M+HCOO]- 478.01900 195.4
[M+CH3COO]- 492.03465 191.1
[M+Na-2H]- 453.99547 182.6
[M]+ 433.02025 200.1
[M]- 433.02135 200.1
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.