CID 71463595

Fenquinotrione

Structural Information

Molecular Formula
C22H17ClN2O5
SMILES
COC1=CC=C(C=C1)N2C3=C(C(=CC=C3)Cl)N=C(C2=O)C(=O)C4C(=O)CCCC4=O
InChI
InChI=1S/C22H17ClN2O5/c1-30-13-10-8-12(9-11-13)25-15-5-2-4-14(23)19(15)24-20(22(25)29)21(28)18-16(26)6-3-7-17(18)27/h2,4-5,8-11,18H,3,6-7H2,1H3
InChIKey
KPSTXQYTZBZXMM-UHFFFAOYSA-N
Compound name
2-[8-chloro-4-(4-methoxyphenyl)-3-oxoquinoxaline-2-carbonyl]cyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4574
Patents

424.0826 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08988 196.6
[M+Na]+ 447.07182 206.1
[M-H]- 423.07532 204.6
[M+NH4]+ 442.11642 205.2
[M+K]+ 463.04576 200.0
[M+H-H2O]+ 407.07986 185.6
[M+HCOO]- 469.08080 207.9
[M+CH3COO]- 483.09645 226.9
[M+Na-2H]- 445.05727 196.6
[M]+ 424.08205 199.8
[M]- 424.08315 199.8
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