CID 22124376

78093-06-8

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CC(C)(C)OC(=O)NC1=NC(=NS1)CC(=O)O
InChI
InChI=1S/C9H13N3O4S/c1-9(2,3)16-8(15)11-7-10-5(12-17-7)4-6(13)14/h4H2,1-3H3,(H,13,14)(H,10,11,12,15)
InChIKey
JEGJZCSVSXTSQO-UHFFFAOYSA-N
Compound name
2-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,4-thiadiazol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

259.06268 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 157.8
[M+Na]+ 282.05190 165.0
[M-H]- 258.05540 158.1
[M+NH4]+ 277.09650 173.4
[M+K]+ 298.02584 163.6
[M+H-H2O]+ 242.05994 151.3
[M+HCOO]- 304.06088 172.5
[M+CH3COO]- 318.07653 190.6
[M+Na-2H]- 280.03735 158.8
[M]+ 259.06213 161.7
[M]- 259.06323 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

patents stripe