CID 214276

28004-60-6

Structural Information

Molecular Formula
C9H7N3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)C3=NN=C(S3)N
InChI
InChI=1S/C9H7N3O2S/c10-9-12-11-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3H,4H2,(H2,10,12)
InChIKey
HPGXVMFPLXUDND-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

221.0259 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03318 142.3
[M+Na]+ 244.01512 153.6
[M-H]- 220.01862 149.6
[M+NH4]+ 239.05972 160.5
[M+K]+ 259.98906 152.7
[M+H-H2O]+ 204.02316 136.7
[M+HCOO]- 266.02410 160.4
[M+CH3COO]- 280.03975 156.5
[M+Na-2H]- 242.00057 145.9
[M]+ 221.02535 145.6
[M]- 221.02645 145.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe