CID 405959

797767-52-3

Structural Information

Molecular Formula
C9H7N5S
SMILES
C1=CC(=CC=C1C2=NN3C=NN=C3S2)N
InChI
InChI=1S/C9H7N5S/c10-7-3-1-6(2-4-7)8-13-14-5-11-12-9(14)15-8/h1-5H,10H2
InChIKey
CCDGNLHIXCYUNA-UHFFFAOYSA-N
Compound name
4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

217.04222 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04950 141.9
[M+Na]+ 240.03144 155.5
[M-H]- 216.03494 146.2
[M+NH4]+ 235.07604 160.5
[M+K]+ 256.00538 150.9
[M+H-H2O]+ 200.03948 134.4
[M+HCOO]- 262.04042 161.5
[M+CH3COO]- 276.05607 155.9
[M+Na-2H]- 238.01689 145.9
[M]+ 217.04167 145.3
[M]- 217.04277 145.3
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