CID 66545204

4-{[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]amino}-5-iodo-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C15H10F3IN2O4
SMILES
CC1(OC(=O)C(=CNC2=C(C=C(C(=C2)C(F)(F)F)C#N)I)C(=O)O1)C
InChI
InChI=1S/C15H10F3IN2O4/c1-14(2)24-12(22)8(13(23)25-14)6-21-11-4-9(15(16,17)18)7(5-20)3-10(11)19/h3-4,6,21H,1-2H3
InChIKey
ZWKORYYKIIVOLM-UHFFFAOYSA-N
Compound name
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-5-iodo-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

465.96375 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.97103 185.3
[M+Na]+ 488.95297 190.2
[M-H]- 464.95647 182.5
[M+NH4]+ 483.99757 192.0
[M+K]+ 504.92691 192.4
[M+H-H2O]+ 448.96101 167.5
[M+HCOO]- 510.96195 193.3
[M+CH3COO]- 524.97760 229.9
[M+Na-2H]- 486.93842 176.9
[M]+ 465.96320 176.1
[M]- 465.96430 176.1
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.