CID 217961

Brn 0574717

Structural Information

Molecular Formula
C16H17BrN2O3S
SMILES
C1CCC(C1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H17BrN2O3S/c17-10-5-7-12(8-6-10)19-15(22)13(9-14(20)21)23-16(19)18-11-3-1-2-4-11/h5-8,11,13H,1-4,9H2,(H,20,21)
InChIKey
DWODCKRBXGLAMQ-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2-cyclopentylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.01434 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.02162 180.8
[M+Na]+ 419.00356 190.4
[M-H]- 395.00706 191.8
[M+NH4]+ 414.04816 198.4
[M+K]+ 434.97750 178.4
[M+H-H2O]+ 379.01160 180.3
[M+HCOO]- 441.01254 194.9
[M+CH3COO]- 455.02819 213.4
[M+Na-2H]- 416.98901 177.7
[M]+ 396.01379 198.3
[M]- 396.01489 198.3
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.