CID 2266675

Schembl29390988

Structural Information

Molecular Formula
C18H10ClNO5S
SMILES
C#CCN1C(=O)/C(=C/C2=CC=C(O2)C3=C(C=CC(=C3)C(=O)O)Cl)/SC1=O
InChI
InChI=1S/C18H10ClNO5S/c1-2-7-20-16(21)15(26-18(20)24)9-11-4-6-14(25-11)12-8-10(17(22)23)3-5-13(12)19/h1,3-6,8-9H,7H2,(H,22,23)/b15-9-
InChIKey
BFEDZBITJOETJI-DHDCSXOGSA-N
Compound name
4-chloro-3-[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

0
References

29
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

No literature data available for this compound.

Patent stripe

patents stripe