CID 3862199

2-((4-(4-chlorophenyl)-5-methyl-4h-1,2,4-triazol-3-yl)thio)-1-phenylethanone

Structural Information

Molecular Formula
C17H14ClN3OS
SMILES
CC1=NN=C(N1C2=CC=C(C=C2)Cl)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14ClN3OS/c1-12-19-20-17(21(12)15-9-7-14(18)8-10-15)23-11-16(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKey
FNAGAHDCGZIONN-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.0546 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06188 177.1
[M+Na]+ 366.04382 187.7
[M-H]- 342.04732 183.8
[M+NH4]+ 361.08842 189.8
[M+K]+ 382.01776 180.4
[M+H-H2O]+ 326.05186 167.9
[M+HCOO]- 388.05280 188.6
[M+CH3COO]- 402.06845 188.0
[M+Na-2H]- 364.02927 176.5
[M]+ 343.05405 182.5
[M]- 343.05515 182.5
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

No patent data available for this compound.