CID 6410611

Brn 5534764

Structural Information

Molecular Formula
C13H13N3S
SMILES
CC1=CC=C(C=C1)C(C2=NN=CC=C2)C(=S)N
InChI
InChI=1S/C13H13N3S/c1-9-4-6-10(7-5-9)12(13(14)17)11-3-2-8-15-16-11/h2-8,12H,1H3,(H2,14,17)
InChIKey
AVUNMTCUAOCELG-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)-2-pyridazin-3-ylethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.08302 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.09030 153.4
[M+Na]+ 266.07224 160.8
[M-H]- 242.07574 157.1
[M+NH4]+ 261.11684 167.9
[M+K]+ 282.04618 155.5
[M+H-H2O]+ 226.08028 145.0
[M+HCOO]- 288.08122 168.9
[M+CH3COO]- 302.09687 164.5
[M+Na-2H]- 264.05769 155.7
[M]+ 243.08247 152.2
[M]- 243.08357 152.2
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.