CID 392308

Nsc692584

Structural Information

Molecular Formula
C21H15ClO5S
SMILES
CC(=C(C(=O)O)C(=O)O)C1=CC(=CC(=C1O)C2=CC=C(C=C2)Cl)C3=CC=CS3
InChI
InChI=1S/C21H15ClO5S/c1-11(18(20(24)25)21(26)27)15-9-13(17-3-2-8-28-17)10-16(19(15)23)12-4-6-14(22)7-5-12/h2-10,23H,1H3,(H,24,25)(H,26,27)
InChIKey
MHCOWAJOADANEY-UHFFFAOYSA-N
Compound name
2-[1-[3-(4-chlorophenyl)-2-hydroxy-5-thiophen-2-ylphenyl]ethylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.03287 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.04015 192.4
[M+Na]+ 437.02209 199.1
[M-H]- 413.02559 199.3
[M+NH4]+ 432.06669 203.6
[M+K]+ 452.99603 192.6
[M+H-H2O]+ 397.03013 187.0
[M+HCOO]- 459.03107 200.3
[M+CH3COO]- 473.04672 214.8
[M+Na-2H]- 435.00754 186.5
[M]+ 414.03232 195.9
[M]- 414.03342 195.9
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.