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]+ 236.04883 146.6
[M+Na]+ 258.03077 157.4
[M-H]- 234.03427 154.2
[M+NH4]+ 253.07537 164.5
[M+K]+ 274.00471 156.7
[M+H-H2O]+ 218.03881 140.8
[M+HCOO]- 280.03975 165.0
[M+CH3COO]- 294.05540 160.6
[M+Na-2H]- 256.01622 150.7
[M]+ 235.04100 151.2
[M]- 235.04210 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.