CID 135630444

497922-03-9

Structural Information

Molecular Formula
C17H14Br2N4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC(=C3)Br)Br)O
InChI
InChI=1S/C17H14Br2N4O2S/c1-2-25-13-5-3-4-10(7-13)16-21-22-17(26)23(16)20-9-11-6-12(18)8-14(19)15(11)24/h3-9,24H,2H2,1H3,(H,22,26)/b20-9+
InChIKey
ZIUCAJTVHJDMCB-AWQFTUOYSA-N
Compound name
4-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.9204 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.92768 165.6
[M+Na]+ 518.90962 177.7
[M-H]- 494.91312 174.3
[M+NH4]+ 513.95422 177.2
[M+K]+ 534.88356 159.9
[M+H-H2O]+ 478.91766 172.5
[M+HCOO]- 540.91860 176.8
[M+CH3COO]- 554.93425 177.8
[M+Na-2H]- 516.89507 168.8
[M]+ 495.91985 202.3
[M]- 495.92095 202.3
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.