CID 39661

5-methyl-1,2,3-thiadiazole

Structural Information

Molecular Formula
C3H4N2S
SMILES
CC1=CN=NS1
InChI
InChI=1S/C3H4N2S/c1-3-2-4-5-6-3/h2H,1H3
InChIKey
PJBPUBIFRFCYHE-UHFFFAOYSA-N
Compound name
5-methylthiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

962
Patents

100.00952 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.016796 113.8
[M+Na]+ 122.998738 124.5
[M-H]- 99.002244 115.7
[M+NH4]+ 118.043343 137.0
[M+K]+ 138.972678 123.7
[M+H-H2O]+ 83.006780 107.9
[M+HCOO]- 145.007721 133.3
[M+CH3COO]- 159.023371 162.9
[M+Na-2H]- 120.984186 118.8
[M]+ 100.00897142 115.6
[M]- 100.01006858 115.6
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