CID 1051739

575466-20-5

Structural Information

Molecular Formula
C17H15Cl2N5O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C17H15Cl2N5O2S/c1-26-12-5-3-11(4-6-12)21-15(25)9-27-17-23-22-16(24(17)20)13-7-2-10(18)8-14(13)19/h2-8H,9,20H2,1H3,(H,21,25)
InChIKey
HJZJRVLKVSCTMZ-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.03235 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.03963 193.3
[M+Na]+ 446.02157 203.3
[M-H]- 422.02507 199.4
[M+NH4]+ 441.06617 202.7
[M+K]+ 461.99551 195.7
[M+H-H2O]+ 406.02961 184.5
[M+HCOO]- 468.03055 201.1
[M+CH3COO]- 482.04620 202.4
[M+Na-2H]- 444.00702 191.7
[M]+ 423.03180 199.7
[M]- 423.03290 199.7
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.