CID 1994392

587000-20-2

Structural Information

Molecular Formula
C20H17N3S2
SMILES
C=CCN1C(=NN=C1SCC2=CC=CC3=CC=CC=C32)C4=CC=CS4
InChI
InChI=1S/C20H17N3S2/c1-2-12-23-19(18-11-6-13-24-18)21-22-20(23)25-14-16-9-5-8-15-7-3-4-10-17(15)16/h2-11,13H,1,12,14H2
InChIKey
SJGMTCOWTSSXQV-UHFFFAOYSA-N
Compound name
3-(naphthalen-1-ylmethylsulfanyl)-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

363.0864 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.09368 183.1
[M+Na]+ 386.07562 196.3
[M-H]- 362.07912 191.5
[M+NH4]+ 381.12022 198.2
[M+K]+ 402.04956 187.9
[M+H-H2O]+ 346.08366 176.0
[M+HCOO]- 408.08460 196.8
[M+CH3COO]- 422.10025 194.7
[M+Na-2H]- 384.06107 181.6
[M]+ 363.08585 189.7
[M]- 363.08695 189.7
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.