CID 58226846

1292836-20-4

Structural Information

Molecular Formula
C16H12Cl2F2N2O6
SMILES
C1=C(C(=CC(=C1[N+](=O)[O-])Cl)F)[C@H](CC[C@@H](C2=CC(=C(C=C2F)Cl)[N+](=O)[O-])O)O
InChI
InChI=1S/C16H12Cl2F2N2O6/c17-9-5-11(19)7(3-13(9)21(25)26)15(23)1-2-16(24)8-4-14(22(27)28)10(18)6-12(8)20/h3-6,15-16,23-24H,1-2H2/t15-,16-/m0/s1
InChIKey
CAXZNRBDCSSKBX-HOTGVXAUSA-N
Compound name
(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)butane-1,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

436.00406 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.01134 189.2
[M+Na]+ 458.99328 194.4
[M-H]- 434.99678 189.6
[M+NH4]+ 454.03788 196.6
[M+K]+ 474.96722 181.3
[M+H-H2O]+ 419.00132 191.3
[M+HCOO]- 481.00226 198.2
[M+CH3COO]- 495.01791 211.6
[M+Na-2H]- 456.97873 189.4
[M]+ 436.00351 188.3
[M]- 436.00461 188.3
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