CID 60111983

Pyzd-4409

Structural Information

Molecular Formula
C14H7ClFN3O5
SMILES
C1=CC(=C(C=C1N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2)Cl)F
InChI
InChI=1S/C14H7ClFN3O5/c15-10-5-7(1-3-11(10)16)18-14(21)9(13(20)17-18)6-8-2-4-12(24-8)19(22)23/h1-6H,(H,17,20)/b9-6-
InChIKey
MSYMKEYWUWVZQY-TWGQIWQCSA-N
Compound name
(4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

26
Patents

351.00583 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.01311 176.8
[M+Na]+ 373.99505 185.8
[M-H]- 349.99855 183.2
[M+NH4]+ 369.03965 188.4
[M+K]+ 389.96899 176.5
[M+H-H2O]+ 334.00309 173.3
[M+HCOO]- 396.00403 192.1
[M+CH3COO]- 410.01968 199.6
[M+Na-2H]- 371.98050 177.2
[M]+ 351.00528 175.6
[M]- 351.00638 175.6
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