CID 11732152

Ec 438-080-8

Structural Information

Molecular Formula
C16H14BrF2NO4
SMILES
CCOC(=O)C1=CN(C2=C(C1=O)C=CC(=C2OC(F)F)Br)C3CC3
InChI
InChI=1S/C16H14BrF2NO4/c1-2-23-15(22)10-7-20(8-3-4-8)12-9(13(10)21)5-6-11(17)14(12)24-16(18)19/h5-8,16H,2-4H2,1H3
InChIKey
ZVUUANRFLJIZGV-UHFFFAOYSA-N
Compound name
ethyl 7-bromo-1-cyclopropyl-8-(difluoromethoxy)-4-oxoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

83
Patents

401.00742 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.01470 182.0
[M+Na]+ 423.99664 195.7
[M-H]- 400.00014 189.0
[M+NH4]+ 419.04124 192.5
[M+K]+ 439.97058 182.9
[M+H-H2O]+ 384.00468 178.3
[M+HCOO]- 446.00562 197.6
[M+CH3COO]- 460.02127 219.6
[M+Na-2H]- 421.98209 183.5
[M]+ 401.00687 204.5
[M]- 401.00797 204.5
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

patents stripe