CID 6879810

478257-18-0

Structural Information

Molecular Formula
C16H14N4O2S
SMILES
COC1=CC=CC=C1C2=NNC(=S)N2/N=C/C=C/C3=CC=CO3
InChI
InChI=1S/C16H14N4O2S/c1-21-14-9-3-2-8-13(14)15-18-19-16(23)20(15)17-10-4-6-12-7-5-11-22-12/h2-11H,1H3,(H,19,23)/b6-4+,17-10+
InChIKey
IZTLPMUTDOVFHX-ZUCBPKHASA-N
Compound name
4-[(E)-[(E)-3-(furan-2-yl)prop-2-enylidene]amino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.08374 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09102 174.9
[M+Na]+ 349.07296 186.6
[M-H]- 325.07646 183.4
[M+NH4]+ 344.11756 188.0
[M+K]+ 365.04690 181.0
[M+H-H2O]+ 309.08100 166.4
[M+HCOO]- 371.08194 195.5
[M+CH3COO]- 385.09759 187.1
[M+Na-2H]- 347.05841 175.3
[M]+ 326.08319 180.7
[M]- 326.08429 180.7
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.