CID 6880212

613249-70-0

Structural Information

Molecular Formula
C17H15BrN4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H15BrN4OS/c1-2-23-15-5-3-4-13(10-15)16-20-21-17(24)22(16)19-11-12-6-8-14(18)9-7-12/h3-11H,2H2,1H3,(H,21,24)/b19-11+
InChIKey
ORQOTHVAVFBHOA-YBFXNURJSA-N
Compound name
4-[(E)-(4-bromophenyl)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

402.01498 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02226 177.5
[M+Na]+ 425.00420 182.6
[M+NH4]+ 420.04880 181.1
[M+K]+ 440.97814 180.7
[M-H]- 401.00770 180.6
[M+Na-2H]- 422.98965 183.0
[M]+ 402.01443 178.3
[M]- 402.01553 178.3
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.