CID 3065360

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

Structural Information

Molecular Formula
C15H16BrN3O3S
SMILES
CC(C)C1=NN=C(S1)NC(=O)CCC(=O)OC2=CC=C(C=C2)Br
InChI
InChI=1S/C15H16BrN3O3S/c1-9(2)14-18-19-15(23-14)17-12(20)7-8-13(21)22-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3,(H,17,19,20)
InChIKey
RSZHPDHFKOBOHC-UHFFFAOYSA-N
Compound name
(4-bromophenyl) 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

397.00958 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.01686 174.5
[M+Na]+ 419.99880 184.4
[M-H]- 396.00230 181.6
[M+NH4]+ 415.04340 189.1
[M+K]+ 435.97274 172.7
[M+H-H2O]+ 380.00684 172.4
[M+HCOO]- 442.00778 188.8
[M+CH3COO]- 456.02343 214.9
[M+Na-2H]- 417.98425 175.0
[M]+ 397.00903 197.4
[M]- 397.01013 197.4
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.