CID 177799481

5-(((tert-butoxycarbonyl)amino)methyl)-1,2,3-thiadiazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CC(C)(C)OC(=O)NCC1=C(N=NS1)C(=O)O
InChI
InChI=1S/C9H13N3O4S/c1-9(2,3)16-8(15)10-4-5-6(7(13)14)11-12-17-5/h4H2,1-3H3,(H,10,15)(H,13,14)
InChIKey
MOLYJMFSHXQSOC-UHFFFAOYSA-N
Compound name
5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]thiadiazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06268 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.069956 157.8
[M+Na]+ 282.051898 165.0
[M-H]- 258.055404 158.1
[M+NH4]+ 277.096503 173.4
[M+K]+ 298.025838 163.6
[M+H-H2O]+ 242.059940 151.3
[M+HCOO]- 304.060881 172.5
[M+CH3COO]- 318.076531 190.6
[M+Na-2H]- 280.037346 158.8
[M]+ 259.06213142 161.7
[M]- 259.06322858 161.7
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.