CID 3065357

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

Structural Information

Molecular Formula
C16H19N3O3S
SMILES
CC1=CC=C(C=C1)OC(=O)CCC(=O)NC2=NN=C(S2)C(C)C
InChI
InChI=1S/C16H19N3O3S/c1-10(2)15-18-19-16(23-15)17-13(20)8-9-14(21)22-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,17,19,20)
InChIKey
UKDUCCNIVGQENC-UHFFFAOYSA-N
Compound name
(4-methylphenyl) 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

333.11472 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12200 178.3
[M+Na]+ 356.10394 184.7
[M-H]- 332.10744 182.8
[M+NH4]+ 351.14854 191.4
[M+K]+ 372.07788 181.4
[M+H-H2O]+ 316.11198 169.8
[M+HCOO]- 378.11292 194.1
[M+CH3COO]- 392.12857 209.8
[M+Na-2H]- 354.08939 176.0
[M]+ 333.11417 183.2
[M]- 333.11527 183.2
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.