CID 2018840

676485-00-0

Structural Information

Molecular Formula
C16H14Cl2N4OS
SMILES
COC1=CC=C(C=C1)CSC2=NN=C(N2N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H14Cl2N4OS/c1-23-12-5-2-10(3-6-12)9-24-16-21-20-15(22(16)19)13-7-4-11(17)8-14(13)18/h2-8H,9,19H2,1H3
InChIKey
KWQWFPVQELLILD-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.02655 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.03383 183.6
[M+Na]+ 403.01577 195.5
[M-H]- 379.01927 189.6
[M+NH4]+ 398.06037 195.3
[M+K]+ 418.98971 187.3
[M+H-H2O]+ 363.02381 174.9
[M+HCOO]- 425.02475 191.3
[M+CH3COO]- 439.04040 193.9
[M+Na-2H]- 401.00122 182.2
[M]+ 380.02600 190.1
[M]- 380.02710 190.1
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.