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 165.2
[M+Na]+ 310.06207 178.4
[M-H]- 286.06557 170.8
[M+NH4]+ 305.10667 180.9
[M+K]+ 326.03601 172.9
[M+H-H2O]+ 270.07011 157.6
[M+HCOO]- 332.07105 182.0
[M+CH3COO]- 346.08670 178.0
[M+Na-2H]- 308.04752 170.0
[M]+ 287.07230 171.3
[M]- 287.07340 171.3
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