CID 4170040

38054-60-3

Structural Information

Molecular Formula
C16H16N3S
SMILES
CC1=[N+](C(=NN1C2=CC=CC=C2)SC)C3=CC=CC=C3
InChI
InChI=1S/C16H16N3S/c1-13-18(14-9-5-3-6-10-14)16(20-2)17-19(13)15-11-7-4-8-12-15/h3-12H,1-2H3/q+1
InChIKey
LNVIUOFYRLPMIF-UHFFFAOYSA-N
Compound name
5-methyl-3-methylsulfanyl-1,4-diphenyl-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

282.1065 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.11378 165.0
[M+Na]+ 305.09572 175.5
[M-H]- 281.09922 172.2
[M+NH4]+ 300.14032 179.3
[M+K]+ 321.06966 163.9
[M+H-H2O]+ 265.10376 158.4
[M+HCOO]- 327.10470 181.8
[M+CH3COO]- 341.12035 192.6
[M+Na-2H]- 303.08117 168.7
[M]+ 282.10595 166.5
[M]- 282.10705 166.5
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