CID 1051712

577763-55-4

Structural Information

Molecular Formula
C17H15Cl2N5OS
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C17H15Cl2N5OS/c1-10-7-13(19)5-6-14(10)21-15(25)9-26-17-23-22-16(24(17)20)11-3-2-4-12(18)8-11/h2-8H,9,20H2,1H3,(H,21,25)
InChIKey
QMMJKIXVKBDRMI-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

407.03745 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.04473 193.2
[M+Na]+ 430.02667 207.6
[M+NH4]+ 425.07127 200.0
[M+K]+ 446.00061 199.3
[M-H]- 406.03017 198.2
[M+Na-2H]- 428.01212 200.8
[M]+ 407.03690 197.6
[M]- 407.03800 197.6
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

patents stripe