CID 369541

Nsc641402

Structural Information

Molecular Formula
C14H14FNO5
SMILES
COC(=O)CCC(=O)CC(=O)C(=O)NC1=CC=C(C=C1)F
InChI
InChI=1S/C14H14FNO5/c1-21-13(19)7-6-11(17)8-12(18)14(20)16-10-4-2-9(15)3-5-10/h2-5H,6-8H2,1H3,(H,16,20)
InChIKey
JOCGZKDOBVOSFK-UHFFFAOYSA-N
Compound name
methyl 7-(4-fluoroanilino)-4,6,7-trioxoheptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0856 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.09288 163.9
[M+Na]+ 318.07482 169.1
[M-H]- 294.07832 165.8
[M+NH4]+ 313.11942 178.3
[M+K]+ 334.04876 168.0
[M+H-H2O]+ 278.08286 155.9
[M+HCOO]- 340.08380 184.7
[M+CH3COO]- 354.09945 204.3
[M+Na-2H]- 316.06027 163.8
[M]+ 295.08505 165.8
[M]- 295.08615 165.8
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.