CID 6878404

478256-34-7

Structural Information

Molecular Formula
C17H15BrN4OS
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)OC)Br
InChI
InChI=1S/C17H15BrN4OS/c1-11-4-3-5-13(8-11)16-20-21-17(24)22(16)19-10-12-6-7-15(23-2)14(18)9-12/h3-10H,1-2H3,(H,21,24)/b19-10+
InChIKey
OCVILEYZSRWINS-VXLYETTFSA-N
Compound name
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-(3-methylphenyl)-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 178.0
[M+Na]+ 425.00420 183.3
[M+NH4]+ 420.04880 181.6
[M+K]+ 440.97814 181.6
[M-H]- 401.00770 181.1
[M+Na-2H]- 422.98965 183.2
[M]+ 402.01443 178.9
[M]- 402.01553 178.9
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.