CID 11383743

4-[4-allyl-5-[(2,4-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]aniline

Structural Information

Molecular Formula
C18H16Cl2N4S
SMILES
C=CCN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)N
InChI
InChI=1S/C18H16Cl2N4S/c1-2-9-24-17(12-4-7-15(21)8-5-12)22-23-18(24)25-11-13-3-6-14(19)10-16(13)20/h2-8,10H,1,9,11,21H2
InChIKey
MURHABHJVOSBNM-UHFFFAOYSA-N
Compound name
4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.04727 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05455 189.5
[M+Na]+ 413.03649 201.0
[M-H]- 389.03999 195.0
[M+NH4]+ 408.08109 200.7
[M+K]+ 429.01043 191.1
[M+H-H2O]+ 373.04453 180.5
[M+HCOO]- 435.04547 196.4
[M+CH3COO]- 449.06112 199.1
[M+Na-2H]- 411.02194 186.8
[M]+ 390.04672 194.5
[M]- 390.04782 194.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.