CID 719016

3-(1-naphthylmethylsulfanyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C13H11N3S
SMILES
C1=CC=C2C(=C1)C=CC=C2CSC3=NC=NN3
InChI
InChI=1S/C13H11N3S/c1-2-7-12-10(4-1)5-3-6-11(12)8-17-13-14-9-15-16-13/h1-7,9H,8H2,(H,14,15,16)
InChIKey
ULTUFXIBAOPILK-UHFFFAOYSA-N
Compound name
5-(naphthalen-1-ylmethylsulfanyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

241.06737 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.07465 150.0
[M+Na]+ 264.05659 161.2
[M-H]- 240.06009 153.2
[M+NH4]+ 259.10119 166.6
[M+K]+ 280.03053 154.6
[M+H-H2O]+ 224.06463 142.1
[M+HCOO]- 286.06557 166.7
[M+CH3COO]- 300.08122 162.4
[M+Na-2H]- 262.04204 155.7
[M]+ 241.06682 152.4
[M]- 241.06792 152.4
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.