CID 496958

Stk474862

Structural Information

Molecular Formula
C16H15N3S
SMILES
CC1=CC(=CC=C1)CSC2=NN=CN2C3=CC=CC=C3
InChI
InChI=1S/C16H15N3S/c1-13-6-5-7-14(10-13)11-20-16-18-17-12-19(16)15-8-3-2-4-9-15/h2-10,12H,11H2,1H3
InChIKey
CGCVMSMFCBUYCR-UHFFFAOYSA-N
Compound name
3-[(3-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.09866 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.10594 163.4
[M+Na]+ 304.08788 173.5
[M-H]- 280.09138 169.9
[M+NH4]+ 299.13248 177.8
[M+K]+ 320.06182 167.2
[M+H-H2O]+ 264.09592 154.0
[M+HCOO]- 326.09686 180.6
[M+CH3COO]- 340.11251 175.2
[M+Na-2H]- 302.07333 165.4
[M]+ 281.09811 166.0
[M]- 281.09921 166.0
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

No patent data available for this compound.