CID 9588456

101564-49-2

Structural Information

Molecular Formula
C18H18Cl2F4N4O5
SMILES
CC1=C/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/C(C(C1)(C)C)C(C(F)(F)Cl)(C(F)(F)Cl)O
InChI
InChI=1S/C18H18Cl2F4N4O5/c1-9-6-12(26-25-11-5-4-10(27(30)31)7-13(11)28(32)33)14(15(2,3)8-9)16(29,17(19,21)22)18(20,23)24/h4-7,14,25,29H,8H2,1-3H3/b26-12+
InChIKey
RLVXDYCOAVWVHI-RPPGKUMJSA-N
Compound name
1,3-dichloro-2-[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]-4,6,6-trimethylcyclohex-3-en-1-yl]-1,1,3,3-tetrafluoropropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.059 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.06628 203.4
[M+Na]+ 539.04822 207.3
[M-H]- 515.05172 203.6
[M+NH4]+ 534.09282 225.8
[M+K]+ 555.02216 195.1
[M+H-H2O]+ 499.05626 204.9
[M+HCOO]- 561.05720 240.0
[M+CH3COO]- 575.07285 231.1
[M+Na-2H]- 537.03367 212.1
[M]+ 516.05845 197.8
[M]- 516.05955 197.8
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.