CID 217618

Brn 0575441

Structural Information

Molecular Formula
C17H19BrN2O3S
SMILES
C1CCC(CC1)N=C2N(C(=O)C(S2)CC(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H19BrN2O3S/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
GKKQYCWWDKZTMD-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.02997 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.03725 181.6
[M+Na]+ 433.01919 189.5
[M-H]- 409.02269 191.5
[M+NH4]+ 428.06379 196.6
[M+K]+ 448.99313 177.0
[M+H-H2O]+ 393.02723 180.2
[M+HCOO]- 455.02817 193.1
[M+CH3COO]- 469.04382 216.6
[M+Na-2H]- 431.00464 179.6
[M]+ 410.02942 197.2
[M]- 410.03052 197.2
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.