CID 170455670

1-cyclopropyl-7-fluoro-5-oxo-8-piperazin-1-yl-4,1-benzoxazepine-3-carboxylic acid

Structural Information

Molecular Formula
C17H18FN3O4
SMILES
C1CC1N2C=C(OC(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O
InChI
InChI=1S/C17H18FN3O4/c18-12-7-11-13(8-14(12)20-5-3-19-4-6-20)21(10-1-2-10)9-15(16(22)23)25-17(11)24/h7-10,19H,1-6H2,(H,22,23)
InChIKey
RNGZBYCIUFZAOQ-UHFFFAOYSA-N
Compound name
1-cyclopropyl-7-fluoro-5-oxo-8-piperazin-1-yl-4,1-benzoxazepine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.12814 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.135416 179.0
[M+Na]+ 370.117358 185.8
[M-H]- 346.120864 183.4
[M+NH4]+ 365.161963 181.4
[M+K]+ 386.091298 185.0
[M+H-H2O]+ 330.125400 168.3
[M+HCOO]- 392.126341 188.0
[M+CH3COO]- 406.141991 186.0
[M+Na-2H]- 368.102806 178.9
[M]+ 347.12759142 173.8
[M]- 347.12868858 173.8
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.