CID 6879459

478256-57-4

Structural Information

Molecular Formula
C17H15BrN4O2S
SMILES
COC1=C(C=C(C=C1)Br)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C17H15BrN4O2S/c1-23-14-8-7-12(18)9-11(14)10-19-22-16(20-21-17(22)25)13-5-3-4-6-15(13)24-2/h3-10H,1-2H3,(H,21,25)/b19-10+
InChIKey
UPUYRIIGRQKTGC-VXLYETTFSA-N
Compound name
4-[(E)-(5-bromo-2-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 177.4
[M+Na]+ 440.99914 191.3
[M-H]- 417.00264 187.2
[M+NH4]+ 436.04374 190.7
[M+K]+ 456.97308 177.0
[M+H-H2O]+ 401.00718 175.0
[M+HCOO]- 463.00812 194.1
[M+CH3COO]- 477.02377 190.5
[M+Na-2H]- 438.98459 180.1
[M]+ 418.00937 200.7
[M]- 418.01047 200.7
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.