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]+ 327.091016 174.9
[M+Na]+ 349.072958 186.6
[M-H]- 325.076464 183.4
[M+NH4]+ 344.117563 188.0
[M+K]+ 365.046898 181.0
[M+H-H2O]+ 309.081000 166.4
[M+HCOO]- 371.081941 195.5
[M+CH3COO]- 385.097591 187.1
[M+Na-2H]- 347.058406 175.3
[M]+ 326.08319142 180.7
[M]- 326.08428858 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.