CID 14913987

Methyl 5-formyl-1,2,3-thiadiazole-4-carboxylate

Structural Information

Molecular Formula
C5H4N2O3S
SMILES
COC(=O)C1=C(SN=N1)C=O
InChI
InChI=1S/C5H4N2O3S/c1-10-5(9)4-3(2-8)11-7-6-4/h2H,1H3
InChIKey
TZTUBPILFMJMGV-UHFFFAOYSA-N
Compound name
methyl 5-formylthiadiazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

171.99426 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.001536 131.3
[M+Na]+ 194.983478 141.9
[M-H]- 170.986984 133.4
[M+NH4]+ 190.028083 151.5
[M+K]+ 210.957418 140.9
[M+H-H2O]+ 154.991520 125.1
[M+HCOO]- 216.992461 150.2
[M+CH3COO]- 231.008111 174.2
[M+Na-2H]- 192.968926 133.8
[M]+ 171.99371142 136.3
[M]- 171.99480858 136.3
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