CID 16727662

Chembl4578935

Structural Information

Molecular Formula
C16H10ClNO5S
SMILES
CN1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/SC1=O
InChI
InChI=1S/C16H10ClNO5S/c1-18-14(19)13(24-16(18)22)7-9-3-5-12(23-9)10-6-8(15(20)21)2-4-11(10)17/h2-7H,1H3,(H,20,21)/b13-7-
InChIKey
CTJCEFNFCHGOJR-QPEQYQDCSA-N
Compound name
4-chloro-3-[5-[(Z)-(3-methyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

362.99683 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.00411 181.7
[M+Na]+ 385.98605 192.7
[M-H]- 361.98955 191.6
[M+NH4]+ 381.03065 196.4
[M+K]+ 401.95999 187.9
[M+H-H2O]+ 345.99409 177.0
[M+HCOO]- 407.99503 193.1
[M+CH3COO]- 422.01068 207.2
[M+Na-2H]- 383.97150 176.4
[M]+ 362.99628 187.7
[M]- 362.99738 187.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe