CID 2264379

Mls001195297

Structural Information

Molecular Formula
C18H10ClNO5S
SMILES
C#CCN1C(=O)/C(=C/C2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)/SC1=O
InChI
InChI=1S/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)10-3-5-13(19)12(8-10)17(22)23/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-
InChIKey
YHCXZZZOBKHLPP-DHDCSXOGSA-N
Compound name
2-chloro-5-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

120
Patents

386.99683 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.00411 194.6
[M+Na]+ 409.98605 207.8
[M-H]- 385.98955 201.4
[M+NH4]+ 405.03065 206.5
[M+K]+ 425.95999 200.1
[M+H-H2O]+ 369.99409 183.1
[M+HCOO]- 431.99503 200.5
[M+CH3COO]- 446.01068 216.3
[M+Na-2H]- 407.97150 187.6
[M]+ 386.99628 194.4
[M]- 386.99738 194.4
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