CID 473531

Chembl295748

Structural Information

Molecular Formula
C18H23N3O5
SMILES
CC(C)(C)NC1=C(C=C2C(=C1)N(C=C(C2=O)C(=O)O)C(C)(C)C)[N+](=O)[O-]
InChI
InChI=1S/C18H23N3O5/c1-17(2,3)19-12-8-13-10(7-14(12)21(25)26)15(22)11(16(23)24)9-20(13)18(4,5)6/h7-9,19H,1-6H3,(H,23,24)
InChIKey
RRTOTIYUTFBBAA-UHFFFAOYSA-N
Compound name
1-tert-butyl-7-(tert-butylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

361.16376 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.17104 181.6
[M+Na]+ 384.15298 188.5
[M-H]- 360.15648 184.4
[M+NH4]+ 379.19758 192.9
[M+K]+ 400.12692 181.9
[M+H-H2O]+ 344.16102 179.7
[M+HCOO]- 406.16196 198.8
[M+CH3COO]- 420.17761 212.7
[M+Na-2H]- 382.13843 188.9
[M]+ 361.16321 182.9
[M]- 361.16431 182.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.