CID 3065356

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

Structural Information

Molecular Formula
C15H17N3O3S
SMILES
CC(C)C1=NN=C(S1)NC(=O)CCC(=O)OC2=CC=CC=C2
InChI
InChI=1S/C15H17N3O3S/c1-10(2)14-17-18-15(22-14)16-12(19)8-9-13(20)21-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,18,19)
InChIKey
CVJYXXJUXMJMNU-UHFFFAOYSA-N
Compound name
phenyl 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

319.09906 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10634 174.0
[M+Na]+ 342.08828 180.0
[M-H]- 318.09178 178.3
[M+NH4]+ 337.13288 187.3
[M+K]+ 358.06222 176.9
[M+H-H2O]+ 302.09632 165.4
[M+HCOO]- 364.09726 190.2
[M+CH3COO]- 378.11291 205.6
[M+Na-2H]- 340.07373 172.9
[M]+ 319.09851 178.1
[M]- 319.09961 178.1
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.