CID 6861308

613248-50-3

Structural Information

Molecular Formula
C15H12BrN5OS
SMILES
COC1=C(C=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=N3)Br
InChI
InChI=1S/C15H12BrN5OS/c1-22-13-6-5-10(8-11(13)16)9-18-21-14(19-20-15(21)23)12-4-2-3-7-17-12/h2-9H,1H3,(H,20,23)/b18-9+
InChIKey
ZTOALYBVRLXJSG-GIJQJNRQSA-N
Compound name
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.9946 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.00188 168.2
[M+Na]+ 411.98382 182.6
[M-H]- 387.98732 176.9
[M+NH4]+ 407.02842 181.3
[M+K]+ 427.95776 167.9
[M+H-H2O]+ 371.99186 165.9
[M+HCOO]- 433.99280 184.3
[M+CH3COO]- 448.00845 181.5
[M+Na-2H]- 409.96927 172.5
[M]+ 388.99405 189.7
[M]- 388.99515 189.7
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.