CID 135777348

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

Structural Information

Molecular Formula
C17H15Br2N5O2S
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C17H15Br2N5O2S/c1-2-26-13-5-3-10(4-6-13)16-21-22-17(27)24(16)23-20-9-11-7-12(18)8-14(19)15(11)25/h3-9,23,25H,2H2,1H3,(H,22,27)/b20-9+
InChIKey
VRFPDAIFMKGVFD-AWQFTUOYSA-N
Compound name
4-[(2E)-2-[(3,5-dibromo-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

510.9313 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.93858 167.7
[M+Na]+ 533.92052 178.7
[M-H]- 509.92402 176.1
[M+NH4]+ 528.96512 178.4
[M+K]+ 549.89446 160.4
[M+H-H2O]+ 493.92856 173.5
[M+HCOO]- 555.92950 179.5
[M+CH3COO]- 569.94515 179.2
[M+Na-2H]- 531.90597 171.5
[M]+ 510.93075 203.6
[M]- 510.93185 203.6
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.