CID 135491401

Chembl229002

Structural Information

Molecular Formula
C16H17N5O4S
SMILES
CCCCN\1C(=O)C(S/C1=N/N=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)C
InChI
InChI=1S/C16H17N5O4S/c1-3-4-7-20-15(23)9(2)26-16(20)19-18-13-11-8-10(21(24)25)5-6-12(11)17-14(13)22/h5-6,8-9H,3-4,7H2,1-2H3,(H,17,18,22)/b19-16+
InChIKey
CGFACFWDFRVESF-KNTRCKAVSA-N
Compound name
(2E)-3-butyl-5-methyl-2-[(Z)-(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.10013 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.10741 186.5
[M+Na]+ 398.08935 192.8
[M-H]- 374.09285 193.4
[M+NH4]+ 393.13395 200.3
[M+K]+ 414.06329 184.0
[M+H-H2O]+ 358.09739 183.5
[M+HCOO]- 420.09833 204.8
[M+CH3COO]- 434.11398 215.8
[M+Na-2H]- 396.07480 187.1
[M]+ 375.09958 186.3
[M]- 375.10068 186.3
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.