CID 3842052

618441-39-7

Structural Information

Molecular Formula
C24H21ClN4O2S
SMILES
COC1=CC=C(C=C1)C(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Cl)CNC4=CC=CC=C4
InChI
InChI=1S/C24H21ClN4O2S/c1-31-21-13-7-17(8-14-21)22(30)16-32-24-28-27-23(15-26-19-5-3-2-4-6-19)29(24)20-11-9-18(25)10-12-20/h2-14,26H,15-16H2,1H3
InChIKey
VAKZQIOKGHOHNX-UHFFFAOYSA-N
Compound name
2-[[5-(anilinomethyl)-4-(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.10736 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.11464 209.4
[M+Na]+ 487.09658 225.7
[M+NH4]+ 482.14118 216.4
[M+K]+ 503.07052 215.9
[M-H]- 463.10008 216.7
[M+Na-2H]- 485.08203 220.3
[M]+ 464.10681 214.7
[M]- 464.10791 214.7
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.