CID 688235

1-(2-nitroethenyl)-2-(trifluoromethyl)benzene

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
C1=CC=C(C(=C1)C=C[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8-4-2-1-3-7(8)5-6-13(14)15/h1-6H
InChIKey
CAXVHMDVSKVTID-UHFFFAOYSA-N
Compound name
1-(2-nitroethenyl)-2-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

65
Patents

217.03506 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.042336 139.1
[M+Na]+ 240.024278 147.5
[M-H]- 216.027784 139.2
[M+NH4]+ 235.068883 157.1
[M+K]+ 255.998218 140.4
[M+H-H2O]+ 200.032320 135.9
[M+HCOO]- 262.033261 160.5
[M+CH3COO]- 276.048911 180.0
[M+Na-2H]- 238.009726 146.7
[M]+ 217.03451142 133.6
[M]- 217.03560858 133.6
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

patents stripe