CID 937240

575461-59-5

Structural Information

Molecular Formula
C12H15N5O3S
SMILES
COC1=C(C=C(C=C1)C2=NN=C(N2N)SCC(=O)N)OC
InChI
InChI=1S/C12H15N5O3S/c1-19-8-4-3-7(5-9(8)20-2)11-15-16-12(17(11)14)21-6-10(13)18/h3-5H,6,14H2,1-2H3,(H2,13,18)
InChIKey
CBWXQZKVBZDCSD-UHFFFAOYSA-N
Compound name
2-[[4-amino-5-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.08957 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.096846 168.1
[M+Na]+ 332.078788 177.3
[M-H]- 308.082294 171.3
[M+NH4]+ 327.123393 180.6
[M+K]+ 348.052728 173.3
[M+H-H2O]+ 292.086830 159.4
[M+HCOO]- 354.087771 185.5
[M+CH3COO]- 368.103421 207.7
[M+Na-2H]- 330.064236 167.3
[M]+ 309.08902142 172.2
[M]- 309.09011858 172.2
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.