CID 3065354

Succinamic acid, n-(5-isopropyl-1,3,4-thiadiazol-2-yl)-, butyl ester

Structural Information

Molecular Formula
C13H21N3O3S
SMILES
CCCCOC(=O)CCC(=O)NC1=NN=C(S1)C(C)C
InChI
InChI=1S/C13H21N3O3S/c1-4-5-8-19-11(18)7-6-10(17)14-13-16-15-12(20-13)9(2)3/h9H,4-8H2,1-3H3,(H,14,16,17)
InChIKey
XJYPGLWJPRJPCU-UHFFFAOYSA-N
Compound name
butyl 4-oxo-4-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.13037 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.13765 171.4
[M+Na]+ 322.11959 176.8
[M-H]- 298.12309 172.1
[M+NH4]+ 317.16419 185.9
[M+K]+ 338.09353 174.8
[M+H-H2O]+ 282.12763 163.4
[M+HCOO]- 344.12857 186.5
[M+CH3COO]- 358.14422 203.9
[M+Na-2H]- 320.10504 168.6
[M]+ 299.12982 177.1
[M]- 299.13092 177.1
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.