CID 3088002

116850-56-7

Structural Information

Molecular Formula
C14H13N3OS
SMILES
CN1C(=NN=C1S(=O)C)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N3OS/c1-17-13(15-16-14(17)19(2)18)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKey
FDTVBXXBCICJCZ-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfinyl-5-naphthalen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

271.07794 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.08522 158.9
[M+Na]+ 294.06716 175.0
[M+NH4]+ 289.11176 167.5
[M+K]+ 310.04110 167.2
[M-H]- 270.07066 162.5
[M+Na-2H]- 292.05261 167.3
[M]+ 271.07739 162.8
[M]- 271.07849 162.8
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