CID 56842263

Einecs 254-047-9

Structural Information

Molecular Formula
C16H8Cl2F3NO4
SMILES
C1=CC(=C(C=C1Cl)Cl)C2C3=CC(=C(C2=C3F)[N+](=O)[O-])C(CC(=O)O)(F)F
InChI
InChI=1S/C16H8Cl2F3NO4/c17-6-1-2-7(10(18)3-6)12-8-4-9(16(20,21)5-11(23)24)15(22(25)26)13(12)14(8)19/h1-4,12H,5H2,(H,23,24)
InChIKey
AXWLHZVOZMSJFL-UHFFFAOYSA-N
Compound name
3-[7-(2,4-dichlorophenyl)-6-fluoro-2-nitro-3-bicyclo[3.1.1]hepta-1(6),2,4-trienyl]-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.97824 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.98552 177.4
[M+Na]+ 427.96746 186.4
[M-H]- 403.97096 178.0
[M+NH4]+ 423.01206 184.0
[M+K]+ 443.94140 179.3
[M+H-H2O]+ 387.97550 169.7
[M+HCOO]- 449.97644 183.9
[M+CH3COO]- 463.99209 217.2
[M+Na-2H]- 425.95291 180.6
[M]+ 404.97769 188.0
[M]- 404.97879 188.0
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.