CID 374919

Nsc653504

Structural Information

Molecular Formula
C18H17N3OS
SMILES
CC1(CSC1)N2C(=O)N(C(=N2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C18H17N3OS/c1-18(12-23-13-18)21-17(22)20(15-10-6-3-7-11-15)16(19-21)14-8-4-2-5-9-14/h2-11H,12-13H2,1H3
InChIKey
UUGAPWQWFKPLTE-UHFFFAOYSA-N
Compound name
2-(3-methylthietan-3-yl)-4,5-diphenyl-1,2,4-triazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.10922 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.11650 168.7
[M+Na]+ 346.09844 177.5
[M-H]- 322.10194 177.8
[M+NH4]+ 341.14304 176.7
[M+K]+ 362.07238 174.4
[M+H-H2O]+ 306.10648 153.8
[M+HCOO]- 368.10742 183.9
[M+CH3COO]- 382.12307 179.5
[M+Na-2H]- 344.08389 169.8
[M]+ 323.10867 179.0
[M]- 323.10977 179.0
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.