CID 6879252

478256-81-4

Structural Information

Molecular Formula
C16H14N4OS
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C3=CC=CC=C3
InChI
InChI=1S/C16H14N4OS/c1-21-14-10-6-5-9-13(14)15-18-19-16(22)20(15)17-11-12-7-3-2-4-8-12/h2-11H,1H3,(H,19,22)/b17-11+
InChIKey
UPUFGCBENWZJIU-GZTJUZNOSA-N
Compound name
4-[(E)-benzylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

310.08884 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09612 170.6
[M+Na]+ 333.07806 181.0
[M-H]- 309.08156 177.5
[M+NH4]+ 328.12266 183.6
[M+K]+ 349.05200 173.8
[M+H-H2O]+ 293.08610 161.0
[M+HCOO]- 355.08704 189.3
[M+CH3COO]- 369.10269 182.0
[M+Na-2H]- 331.06351 172.7
[M]+ 310.08829 172.9
[M]- 310.08939 172.9
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

patents stripe