CID 135491392

Chembl374819

Structural Information

Molecular Formula
C15H15N5O4S
SMILES
CCCCN\1C(=O)CS/C1=N/N=C\2/C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O
InChI
InChI=1S/C15H15N5O4S/c1-2-3-6-19-12(21)8-25-15(19)18-17-13-10-7-9(20(23)24)4-5-11(10)16-14(13)22/h4-5,7H,2-3,6,8H2,1H3,(H,16,17,22)/b18-15+
InChIKey
HQSMKPLACSAXND-OBGWFSINSA-N
Compound name
(2E)-3-butyl-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

361.08447 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.09175 181.6
[M+Na]+ 384.07369 187.5
[M-H]- 360.07719 188.3
[M+NH4]+ 379.11829 195.7
[M+K]+ 400.04763 179.0
[M+H-H2O]+ 344.08173 178.3
[M+HCOO]- 406.08267 200.3
[M+CH3COO]- 420.09832 211.6
[M+Na-2H]- 382.05914 183.2
[M]+ 361.08392 180.7
[M]- 361.08502 180.7
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.