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]+ 310.09685 168.1
[M+Na]+ 332.07879 177.3
[M-H]- 308.08229 171.3
[M+NH4]+ 327.12339 180.6
[M+K]+ 348.05273 173.3
[M+H-H2O]+ 292.08683 159.4
[M+HCOO]- 354.08777 185.5
[M+CH3COO]- 368.10342 207.7
[M+Na-2H]- 330.06424 167.3
[M]+ 309.08902 172.2
[M]- 309.09012 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.