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

15
Patents

255.08302 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.09030 155.8
[M+Na]+ 278.07224 168.7
[M-H]- 254.07574 161.0
[M+NH4]+ 273.11684 173.1
[M+K]+ 294.04618 162.7
[M+H-H2O]+ 238.08028 147.8
[M+HCOO]- 300.08122 173.5
[M+CH3COO]- 314.09687 169.0
[M+Na-2H]- 276.05769 159.7
[M]+ 255.08247 161.1
[M]- 255.08357 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