CID 1741739

573670-09-4

Structural Information

Molecular Formula
C17H16N4S
SMILES
CN1C(=NN=C1SC/C=C/C2=CC=CC=C2)C3=CN=CC=C3
InChI
InChI=1S/C17H16N4S/c1-21-16(15-10-5-11-18-13-15)19-20-17(21)22-12-6-9-14-7-3-2-4-8-14/h2-11,13H,12H2,1H3/b9-6+
InChIKey
NGNVXKLMUZIYIH-RMKNXTFCSA-N
Compound name
3-[4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazol-3-yl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.10956 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11684 171.6
[M+Na]+ 331.09878 181.7
[M-H]- 307.10228 176.6
[M+NH4]+ 326.14338 183.5
[M+K]+ 347.07272 174.2
[M+H-H2O]+ 291.10682 161.3
[M+HCOO]- 353.10776 187.3
[M+CH3COO]- 367.12341 182.2
[M+Na-2H]- 329.08423 172.9
[M]+ 308.10901 174.2
[M]- 308.11011 174.2
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.