CID 4395418

540772-30-3

Structural Information

Molecular Formula
C12H12ClN5O2S
SMILES
CC1=NN=C(N(C1=O)N)SCC(=O)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H12ClN5O2S/c1-7-11(20)18(14)12(17-16-7)21-6-10(19)15-9-4-2-8(13)3-5-9/h2-5H,6,14H2,1H3,(H,15,19)
InChIKey
OIHSAKVJVUWRQC-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.04 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.04728 169.7
[M+Na]+ 348.02922 180.0
[M-H]- 324.03272 173.0
[M+NH4]+ 343.07382 180.7
[M+K]+ 364.00316 173.2
[M+H-H2O]+ 308.03726 161.3
[M+HCOO]- 370.03820 182.1
[M+CH3COO]- 384.05385 208.5
[M+Na-2H]- 346.01467 171.8
[M]+ 325.03945 173.5
[M]- 325.04055 173.5
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.