CID 165506761

En300-1300587

Structural Information

Molecular Formula
C11H17N3O4S
SMILES
CC1=NN=C(S1)CC(C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C11H17N3O4S/c1-6-13-14-8(19-6)5-7(9(15)16)12-10(17)18-11(2,3)4/h7H,5H2,1-4H3,(H,12,17)(H,15,16)
InChIKey
DUTYTTYWORGNDT-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.09396 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10124 166.3
[M+Na]+ 310.08318 172.2
[M-H]- 286.08668 166.3
[M+NH4]+ 305.12778 180.7
[M+K]+ 326.05712 171.0
[M+H-H2O]+ 270.09122 159.6
[M+HCOO]- 332.09216 179.3
[M+CH3COO]- 346.10781 197.4
[M+Na-2H]- 308.06863 165.4
[M]+ 287.09341 170.3
[M]- 287.09451 170.3
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.