CID 1051772

763108-68-5

Structural Information

Molecular Formula
C18H17Cl2N5OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H17Cl2N5OS/c1-10-4-3-5-11(2)16(10)22-15(26)9-27-18-24-23-17(25(18)21)13-7-6-12(19)8-14(13)20/h3-8H,9,21H2,1-2H3,(H,22,26)
InChIKey
YHDAMUFCUAFTTR-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.0531 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.06038 196.4
[M+Na]+ 444.04232 207.2
[M-H]- 420.04582 202.6
[M+NH4]+ 439.08692 206.3
[M+K]+ 460.01626 198.6
[M+H-H2O]+ 404.05036 187.8
[M+HCOO]- 466.05130 203.6
[M+CH3COO]- 480.06695 205.5
[M+Na-2H]- 442.02777 193.3
[M]+ 421.05255 202.2
[M]- 421.05365 202.2
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.