CID 3068781

1,3,4-thiadiazol-2-amine, 5-(1,3-benzodioxol-5-yl)-n-methyl-

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
CNC1=NN=C(S1)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C10H9N3O2S/c1-11-10-13-12-9(16-10)6-2-3-7-8(4-6)15-5-14-7/h2-4H,5H2,1H3,(H,11,13)
InChIKey
HZWALBCCWWFQJS-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-N-methyl-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.04155 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.048826 146.6
[M+Na]+ 258.030768 157.4
[M-H]- 234.034274 154.2
[M+NH4]+ 253.075373 164.5
[M+K]+ 274.004708 156.7
[M+H-H2O]+ 218.038810 140.8
[M+HCOO]- 280.039751 165.0
[M+CH3COO]- 294.055401 160.6
[M+Na-2H]- 256.016216 150.7
[M]+ 235.04100142 151.2
[M]- 235.04209858 151.2
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.