CID 3708846

2-({4-allyl-5-[(3,4-dichloroanilino)methyl]-4h-1,2,4-triazol-3-yl}sulfanyl)-n-(3-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C21H21Cl2N5O2S
SMILES
COC1=CC=CC(=C1)NC(=O)CSC2=NN=C(N2CC=C)CNC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C21H21Cl2N5O2S/c1-3-9-28-19(12-24-14-7-8-17(22)18(23)11-14)26-27-21(28)31-13-20(29)25-15-5-4-6-16(10-15)30-2/h3-8,10-11,24H,1,9,12-13H2,2H3,(H,25,29)
InChIKey
DWQISDFXSJIKPC-UHFFFAOYSA-N
Compound name
2-[[5-[(3,4-dichloroanilino)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.0793 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.08658 209.6
[M+Na]+ 500.06852 218.1
[M-H]- 476.07202 215.4
[M+NH4]+ 495.11312 216.9
[M+K]+ 516.04246 209.3
[M+H-H2O]+ 460.07656 199.9
[M+HCOO]- 522.07750 216.9
[M+CH3COO]- 536.09315 235.7
[M+Na-2H]- 498.05397 207.1
[M]+ 477.07875 217.5
[M]- 477.07985 217.5
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.