CID 135491402

Chembl229003

Structural Information

Molecular Formula
C18H13N5O4S
SMILES
CC1C(=O)N(/C(=N\N=C/2\C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)/S1)C4=CC=CC=C4
InChI
InChI=1S/C18H13N5O4S/c1-10-17(25)22(11-5-3-2-4-6-11)18(28-10)21-20-15-13-9-12(23(26)27)7-8-14(13)19-16(15)24/h2-10H,1H3,(H,19,20,24)/b21-18+
InChIKey
XFYNQQVAXPVKNI-DYTRJAOYSA-N
Compound name
(2E)-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-3-phenyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

395.06882 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07610 189.8
[M+Na]+ 418.05804 196.3
[M-H]- 394.06154 200.1
[M+NH4]+ 413.10264 202.2
[M+K]+ 434.03198 186.7
[M+H-H2O]+ 378.06608 185.8
[M+HCOO]- 440.06702 208.9
[M+CH3COO]- 454.08267 217.9
[M+Na-2H]- 416.04349 191.6
[M]+ 395.06827 188.0
[M]- 395.06937 188.0
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

No patent data available for this compound.