CID 1578262

477330-28-2

Structural Information

Molecular Formula
C24H22ClN3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=C(C=CC(=C3)C)C)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H22ClN3S/c1-16-5-12-22(13-6-16)28-23(19-8-10-21(25)11-9-19)26-27-24(28)29-15-20-14-17(2)4-7-18(20)3/h4-14H,15H2,1-3H3
InChIKey
ONMIPROXMUMFEL-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.12228 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.12956 201.9
[M+Na]+ 442.11150 213.6
[M-H]- 418.11500 211.6
[M+NH4]+ 437.15610 211.8
[M+K]+ 458.08544 203.7
[M+H-H2O]+ 402.11954 191.1
[M+HCOO]- 464.12048 212.7
[M+CH3COO]- 478.13613 211.7
[M+Na-2H]- 440.09695 198.6
[M]+ 419.12173 208.1
[M]- 419.12283 208.1
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

No patent data available for this compound.