CID 6410613

Brn 5544258

Structural Information

Molecular Formula
C13H12ClN3S
SMILES
CC1=NN=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=S)N
InChI
InChI=1S/C13H12ClN3S/c1-8-2-7-11(17-16-8)12(13(15)18)9-3-5-10(14)6-4-9/h2-7,12H,1H3,(H2,15,18)
InChIKey
OHFKQAGDSUQYQJ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.04404 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.05132 158.5
[M+Na]+ 300.03326 167.4
[M-H]- 276.03676 162.4
[M+NH4]+ 295.07786 172.8
[M+K]+ 316.00720 160.6
[M+H-H2O]+ 260.04130 151.0
[M+HCOO]- 322.04224 169.4
[M+CH3COO]- 336.05789 169.6
[M+Na-2H]- 298.01871 159.7
[M]+ 277.04349 159.7
[M]- 277.04459 159.7
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.