CID 5951796

Refchem:514590

Structural Information

Molecular Formula
C15H10N2O4S
SMILES
C1=CC(=CC=C1C2=CC=C(O2)/C=C\3/C(=O)N=C(S3)N)C(=O)O
InChI
InChI=1S/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-5-6-11(21-10)8-1-3-9(4-2-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/b12-7-
InChIKey
JLRKRQCTYQGDKJ-GHXNOFRVSA-N
Compound name
4-[5-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]furan-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

314.03613 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.04341 170.9
[M+Na]+ 337.02535 180.3
[M-H]- 313.02885 180.1
[M+NH4]+ 332.06995 185.8
[M+K]+ 352.99929 176.3
[M+H-H2O]+ 297.03339 164.8
[M+HCOO]- 359.03433 188.8
[M+CH3COO]- 373.04998 200.8
[M+Na-2H]- 335.01080 168.3
[M]+ 314.03558 172.8
[M]- 314.03668 172.8
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