CID 653344

257862-97-8

Structural Information

Molecular Formula
C6H9N3OS
SMILES
CC(=O)CC1=NSC(=N1)NC
InChI
InChI=1S/C6H9N3OS/c1-4(10)3-5-8-6(7-2)11-9-5/h3H2,1-2H3,(H,7,8,9)
InChIKey
OAGMZNVAKMLSPP-UHFFFAOYSA-N
Compound name
1-[5-(methylamino)-1,2,4-thiadiazol-3-yl]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

171.04663 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.05391 134.1
[M+Na]+ 194.03585 143.2
[M-H]- 170.03935 135.8
[M+NH4]+ 189.08045 154.1
[M+K]+ 210.00979 141.5
[M+H-H2O]+ 154.04389 127.3
[M+HCOO]- 216.04483 152.9
[M+CH3COO]- 230.06048 179.5
[M+Na-2H]- 192.02130 136.5
[M]+ 171.04608 136.6
[M]- 171.04718 136.6
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