CID 217970

Brn 0575442

Structural Information

Molecular Formula
C17H19IN2O3S
SMILES
C1CCC(CC1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)I
InChI
InChI=1S/C17H19IN2O3S/c18-11-6-8-13(9-7-11)20-16(23)14(10-15(21)22)24-17(20)19-12-4-2-1-3-5-12/h6-9,12,14H,1-5,10H2,(H,21,22)
InChIKey
WHUSZZBGPZXSFY-UHFFFAOYSA-N
Compound name
2-[2-cyclohexylimino-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

458.0161 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.02338 188.7
[M+Na]+ 481.00532 186.2
[M-H]- 457.00882 188.8
[M+NH4]+ 476.04992 197.3
[M+K]+ 496.97926 187.5
[M+H-H2O]+ 441.01336 177.0
[M+HCOO]- 503.01430 197.1
[M+CH3COO]- 517.02995 218.1
[M+Na-2H]- 478.99077 173.1
[M]+ 458.01555 182.9
[M]- 458.01665 182.9
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.