CID 165506761

2-{[(tert-butoxy)carbonyl]amino}-3-(5-methyl-1,3,4-thiadiazol-2-yl)propanoic acid

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]+ 288.101236 166.3
[M+Na]+ 310.083178 172.2
[M-H]- 286.086684 166.3
[M+NH4]+ 305.127783 180.7
[M+K]+ 326.057118 171.0
[M+H-H2O]+ 270.091220 159.6
[M+HCOO]- 332.092161 179.3
[M+CH3COO]- 346.107811 197.4
[M+Na-2H]- 308.068626 165.4
[M]+ 287.09341142 170.3
[M]- 287.09450858 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.