CID 6410614

Brn 5538028

Structural Information

Molecular Formula
C14H15N3S
SMILES
CC1=CC=C(C=C1)C(C2=NN=C(C=C2)C)C(=S)N
InChI
InChI=1S/C14H15N3S/c1-9-3-6-11(7-4-9)13(14(15)18)12-8-5-10(2)16-17-12/h3-8,13H,1-2H3,(H2,15,18)
InChIKey
WCZHGHNVKQAXHY-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-2-(6-methylpyridazin-3-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

257.09866 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.10594 157.9
[M+Na]+ 280.08788 165.8
[M-H]- 256.09138 161.8
[M+NH4]+ 275.13248 172.2
[M+K]+ 296.06182 160.2
[M+H-H2O]+ 240.09592 149.5
[M+HCOO]- 302.09686 173.1
[M+CH3COO]- 316.11251 198.4
[M+Na-2H]- 278.07333 159.0
[M]+ 257.09811 157.4
[M]- 257.09921 157.4
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.