CID 3087999

116850-52-3

Structural Information

Molecular Formula
C14H13N3S
SMILES
CN1C(=NN=C1SC)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C14H13N3S/c1-17-13(15-16-14(17)18-2)12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3
InChIKey
WMJIUWNERYSHQO-UHFFFAOYSA-N
Compound name
4-methyl-3-methylsulfanyl-5-naphthalen-2-yl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

255.08302 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.090296 155.8
[M+Na]+ 278.072238 168.7
[M-H]- 254.075744 161.0
[M+NH4]+ 273.116843 173.1
[M+K]+ 294.046178 162.7
[M+H-H2O]+ 238.080280 147.8
[M+HCOO]- 300.081221 173.5
[M+CH3COO]- 314.096871 169.0
[M+Na-2H]- 276.057686 159.7
[M]+ 255.08247142 161.1
[M]- 255.08356858 161.1
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