CID 3088004

116850-59-0

Structural Information

Molecular Formula
C14H13N3O2S
SMILES
CN1C(=NN=C1S(=O)(=O)C)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N3O2S/c1-17-13(15-16-14(17)20(2,18)19)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKey
OTAKPFNZTKFBOY-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfonyl-5-naphthalen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

287.07285 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.08013 163.9
[M+Na]+ 310.06207 179.4
[M+NH4]+ 305.10667 171.5
[M+K]+ 326.03601 172.5
[M-H]- 286.06557 166.3
[M+Na-2H]- 308.04752 171.9
[M]+ 287.07230 167.4
[M]- 287.07340 167.4
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

patents stripe