CID 937612

577964-09-1

Structural Information

Molecular Formula
C16H14ClN3S2
SMILES
C=CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C16H14ClN3S2/c1-2-8-20-15(14-7-4-9-21-14)18-19-16(20)22-11-12-5-3-6-13(17)10-12/h2-7,9-10H,1,8,11H2
InChIKey
YADDHXHFBAKIHI-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.03177 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.03905 176.8
[M+Na]+ 370.02099 190.5
[M-H]- 346.02449 184.6
[M+NH4]+ 365.06559 192.5
[M+K]+ 385.99493 182.1
[M+H-H2O]+ 330.02903 169.8
[M+HCOO]- 392.02997 186.9
[M+CH3COO]- 406.04562 188.8
[M+Na-2H]- 368.00644 173.3
[M]+ 347.03122 184.5
[M]- 347.03232 184.5
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.