CID 1993764

578736-90-0

Structural Information

Molecular Formula
C16H15ClN6OS
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)Cl)C3=NC=CN=C3
InChI
InChI=1S/C16H15ClN6OS/c1-2-23-15(13-9-18-7-8-19-13)21-22-16(23)25-10-14(24)20-12-5-3-11(17)4-6-12/h3-9H,2,10H2,1H3,(H,20,24)
InChIKey
KRADHVSWAULDJI-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-[(4-ethyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.07166 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.07894 183.1
[M+Na]+ 397.06088 193.1
[M-H]- 373.06438 187.2
[M+NH4]+ 392.10548 191.4
[M+K]+ 413.03482 185.5
[M+H-H2O]+ 357.06892 172.4
[M+HCOO]- 419.06986 193.1
[M+CH3COO]- 433.08551 192.3
[M+Na-2H]- 395.04633 183.9
[M]+ 374.07111 188.1
[M]- 374.07221 188.1
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.