CID 137629183

Rtc13

Structural Information

Molecular Formula
C14H9N3O4S
SMILES
C1=CC=C(C(=C1)C2=CC=C(O2)/C=C\3/C(=O)NC(=N)S3)[N+](=O)[O-]
InChI
InChI=1S/C14H9N3O4S/c15-14-16-13(18)12(22-14)7-8-5-6-11(21-8)9-3-1-2-4-10(9)17(19)20/h1-7H,(H2,15,16,18)/b12-7-
InChIKey
CZZAPCPWFCGOCC-GHXNOFRVSA-N
Compound name
(5Z)-2-imino-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

16
Patents

315.03137 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03865 170.4
[M+Na]+ 338.02059 177.2
[M-H]- 314.02409 179.3
[M+NH4]+ 333.06519 184.1
[M+K]+ 353.99453 168.3
[M+H-H2O]+ 298.02863 168.2
[M+HCOO]- 360.02957 189.1
[M+CH3COO]- 374.04522 194.4
[M+Na-2H]- 336.00604 171.7
[M]+ 315.03082 167.0
[M]- 315.03192 167.0
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