CID 3042630

Brn 1030663

Structural Information

Molecular Formula
C18H17NO4S
SMILES
CC1=CC(=C(C=C1)O)C2(N(C(=O)CS2)C3=CC=CC=C3C(=O)O)C
InChI
InChI=1S/C18H17NO4S/c1-11-7-8-15(20)13(9-11)18(2)19(16(21)10-24-18)14-6-4-3-5-12(14)17(22)23/h3-9,20H,10H2,1-2H3,(H,22,23)
InChIKey
QKPZUBHNLVRLHZ-UHFFFAOYSA-N
Compound name
2-[2-(2-hydroxy-5-methylphenyl)-2-methyl-4-oxo-1,3-thiazolidin-3-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.08783 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.09511 177.5
[M+Na]+ 366.07705 186.1
[M-H]- 342.08055 184.3
[M+NH4]+ 361.12165 192.6
[M+K]+ 382.05099 181.0
[M+H-H2O]+ 326.08509 171.1
[M+HCOO]- 388.08603 190.8
[M+CH3COO]- 402.10168 205.0
[M+Na-2H]- 364.06250 175.4
[M]+ 343.08728 179.0
[M]- 343.08838 179.0
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.