CID 3009602

1-tert-butyl-6-nitro-4-oxo-7-thiomorpholino-quinoline-3-carboxylic acid

Structural Information

Molecular Formula
C18H21N3O5S
SMILES
CC(C)(C)N1C=C(C(=O)C2=CC(=C(C=C21)N3CCSCC3)[N+](=O)[O-])C(=O)O
InChI
InChI=1S/C18H21N3O5S/c1-18(2,3)20-10-12(17(23)24)16(22)11-8-15(21(25)26)14(9-13(11)20)19-4-6-27-7-5-19/h8-10H,4-7H2,1-3H3,(H,23,24)
InChIKey
CZMWSUYJXWQHSP-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-nitro-4-oxo-7-thiomorpholin-4-ylquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

391.12018 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12746 187.3
[M+Na]+ 414.10940 191.9
[M-H]- 390.11290 190.4
[M+NH4]+ 409.15400 195.6
[M+K]+ 430.08334 183.4
[M+H-H2O]+ 374.11744 183.4
[M+HCOO]- 436.11838 195.7
[M+CH3COO]- 450.13403 211.7
[M+Na-2H]- 412.09485 190.8
[M]+ 391.11963 185.3
[M]- 391.12073 185.3
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.