CID 3413412

314743-68-5

Structural Information

Molecular Formula
C19H11F3N2O7
SMILES
C1CC2=C(C1)C(=O)OC3=C2C=CC(=C3)OC4=C(C=C(C=C4[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C19H11F3N2O7/c20-19(21,22)9-6-14(23(26)27)17(15(7-9)24(28)29)30-10-4-5-12-11-2-1-3-13(11)18(25)31-16(12)8-10/h4-8H,1-3H2
InChIKey
GJJKIWAXKYHLLV-UHFFFAOYSA-N
Compound name
7-[2,6-dinitro-4-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.05185 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.05913 193.5
[M+Na]+ 459.04107 199.5
[M-H]- 435.04457 199.2
[M+NH4]+ 454.08567 202.7
[M+K]+ 475.01501 188.5
[M+H-H2O]+ 419.04911 191.9
[M+HCOO]- 481.05005 210.3
[M+CH3COO]- 495.06570 216.7
[M+Na-2H]- 457.02652 202.1
[M]+ 436.05130 190.6
[M]- 436.05240 190.6
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.