CID 465577

Pd120978

Structural Information

Molecular Formula
C16H15F2N3O3S
SMILES
C1CN(CC1N)C2=C(C=C3C(=C2F)N4CCSC4=C(C3=O)C(=O)O)F
InChI
InChI=1S/C16H15F2N3O3S/c17-9-5-8-12(11(18)13(9)20-2-1-7(19)6-20)21-3-4-25-15(21)10(14(8)22)16(23)24/h5,7H,1-4,6,19H2,(H,23,24)
InChIKey
LDEUPRPXLZOQSX-UHFFFAOYSA-N
Compound name
8-(3-aminopyrrolidin-1-yl)-7,9-difluoro-5-oxo-1,2-dihydro-[1,3]thiazolo[3,2-a]quinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

367.08023 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08751 179.9
[M+Na]+ 390.06945 190.2
[M-H]- 366.07295 182.8
[M+NH4]+ 385.11405 195.4
[M+K]+ 406.04339 184.2
[M+H-H2O]+ 350.07749 172.9
[M+HCOO]- 412.07843 189.7
[M+CH3COO]- 426.09408 189.6
[M+Na-2H]- 388.05490 175.1
[M]+ 367.07968 178.7
[M]- 367.08078 178.7
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.