CID 9617879

497921-65-0

Structural Information

Molecular Formula
C18H17BrN4O2S
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)OC
InChI
InChI=1S/C18H17BrN4O2S/c1-3-25-15-6-4-5-12(10-15)17-21-22-18(26)23(17)20-11-13-9-14(19)7-8-16(13)24-2/h4-11H,3H2,1-2H3,(H,22,26)/b20-11+
InChIKey
UWIPJQRWTVAEHW-RGVLZGJSSA-N
Compound name
4-[(E)-(5-bromo-2-methoxyphenyl)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

432.02557 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03285 181.6
[M+Na]+ 455.01479 195.0
[M-H]- 431.01829 191.2
[M+NH4]+ 450.05939 194.3
[M+K]+ 470.98873 180.5
[M+H-H2O]+ 415.02283 179.0
[M+HCOO]- 477.02377 197.9
[M+CH3COO]- 491.03942 194.2
[M+Na-2H]- 453.00024 183.8
[M]+ 432.02502 205.1
[M]- 432.02612 205.1
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.