CID 6878969

478257-42-0

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC)Br
InChI
InChI=1S/C17H15BrN4O2S/c1-23-14-6-4-3-5-12(14)16-20-21-17(25)22(16)19-10-11-7-8-15(24-2)13(18)9-11/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKey
ZOJMWGPHBXBDOH-VXLYETTFSA-N
Compound name
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.00992 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.01720 181.6
[M+Na]+ 440.99914 186.4
[M+NH4]+ 436.04374 184.6
[M+K]+ 456.97308 185.2
[M-H]- 417.00264 184.2
[M+Na-2H]- 438.98459 186.4
[M]+ 418.00937 182.2
[M]- 418.01047 182.2
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.