CID 217962

Brn 0574718

Structural Information

Molecular Formula
C16H17IN2O3S
SMILES
C1CCC(C1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)I
InChI
InChI=1S/C16H17IN2O3S/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
YHCKKVINUKSVNG-UHFFFAOYSA-N
Compound name
2-[2-cyclopentylimino-3-(4-iodophenyl)-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.00046 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.00774 186.0
[M+Na]+ 466.98968 185.0
[M-H]- 442.99318 187.2
[M+NH4]+ 462.03428 197.1
[M+K]+ 482.96362 186.7
[M+H-H2O]+ 426.99772 175.5
[M+HCOO]- 488.99866 196.9
[M+CH3COO]- 503.01431 214.9
[M+Na-2H]- 464.97513 169.4
[M]+ 443.99991 182.2
[M]- 444.00101 182.2
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.