CID 6879365

613249-88-0

Structural Information

Molecular Formula
C15H13BrN4OS2
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(S3)Br
InChI
InChI=1S/C15H13BrN4OS2/c1-2-21-11-5-3-4-10(8-11)14-18-19-15(22)20(14)17-9-12-6-7-13(16)23-12/h3-9H,2H2,1H3,(H,19,22)/b17-9+
InChIKey
RBQMBEMVQDRVSW-RQZCQDPDSA-N
Compound name
4-[(E)-(5-bromothiophen-2-yl)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

407.9714 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.97868 166.0
[M+Na]+ 430.96062 182.8
[M-H]- 406.96412 176.9
[M+NH4]+ 426.00522 182.6
[M+K]+ 446.93456 167.9
[M+H-H2O]+ 390.96866 166.1
[M+HCOO]- 452.96960 181.1
[M+CH3COO]- 466.98525 180.7
[M+Na-2H]- 428.94607 167.6
[M]+ 407.97085 190.3
[M]- 407.97195 190.3
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.