CID 936310

573947-81-6

Structural Information

Molecular Formula
C16H15ClN4OS
SMILES
COC1=CC=CC(=C1)CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C16H15ClN4OS/c1-22-14-7-2-4-11(8-14)10-23-16-20-19-15(21(16)18)12-5-3-6-13(17)9-12/h2-9H,10,18H2,1H3
InChIKey
QEICZNHCBBVDDJ-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-5-[(3-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.06552 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.07280 177.6
[M+Na]+ 369.05474 188.6
[M-H]- 345.05824 184.1
[M+NH4]+ 364.09934 190.0
[M+K]+ 385.02868 181.1
[M+H-H2O]+ 329.06278 168.4
[M+HCOO]- 391.06372 190.6
[M+CH3COO]- 405.07937 188.5
[M+Na-2H]- 367.04019 177.6
[M]+ 346.06497 182.7
[M]- 346.06607 182.7
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.