CID 1051826

577985-08-1

Structural Information

Molecular Formula
C18H18ClN5OS
SMILES
CC1=C(C(=CC=C1)C)NC(=O)CSC2=NN=C(N2N)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H18ClN5OS/c1-11-5-3-6-12(2)16(11)21-15(25)10-26-18-23-22-17(24(18)20)13-7-4-8-14(19)9-13/h3-9H,10,20H2,1-2H3,(H,21,25)
InChIKey
QMBROLSDUUOGCS-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3-chlorophenyl)-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

387.09207 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.09935 190.7
[M+Na]+ 410.08129 204.5
[M+NH4]+ 405.12589 197.4
[M+K]+ 426.05523 196.8
[M-H]- 386.08479 195.9
[M+Na-2H]- 408.06674 198.4
[M]+ 387.09152 194.8
[M]- 387.09262 194.8
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.