CID 105435419

2470439-32-6

Structural Information

Molecular Formula
C5H7N3O2S
SMILES
COC(=O)C1=NN=C(S1)CN
InChI
InChI=1S/C5H7N3O2S/c1-10-5(9)4-8-7-3(2-6)11-4/h2,6H2,1H3
InChIKey
MSBKWXVXKPVRPA-UHFFFAOYSA-N
Compound name
methyl 5-(aminomethyl)-1,3,4-thiadiazole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.0259 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.03318 133.2
[M+Na]+ 196.01512 142.6
[M-H]- 172.01862 134.6
[M+NH4]+ 191.05972 152.8
[M+K]+ 211.98906 141.2
[M+H-H2O]+ 156.02316 126.5
[M+HCOO]- 218.02410 152.0
[M+CH3COO]- 232.03975 177.2
[M+Na-2H]- 194.00057 135.1
[M]+ 173.02535 135.7
[M]- 173.02645 135.7
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.