CID 935957

577765-41-4

Structural Information

Molecular Formula
C15H14ClN3S2
SMILES
CCN1C(=NN=C1SCC2=CC(=CC=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C15H14ClN3S2/c1-2-19-14(13-7-4-8-20-13)17-18-15(19)21-10-11-5-3-6-12(16)9-11/h3-9H,2,10H2,1H3
InChIKey
RBRGJLMJMFOXBH-UHFFFAOYSA-N
Compound name
3-[(3-chlorophenyl)methylsulfanyl]-4-ethyl-5-thiophen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.03177 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.03905 172.4
[M+Na]+ 358.02099 186.2
[M-H]- 334.02449 180.3
[M+NH4]+ 353.06559 188.6
[M+K]+ 373.99493 178.7
[M+H-H2O]+ 318.02903 165.5
[M+HCOO]- 380.02997 182.6
[M+CH3COO]- 394.04562 184.8
[M+Na-2H]- 356.00644 169.4
[M]+ 335.03122 180.4
[M]- 335.03232 180.4
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.