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

55
Patents

217.03506 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.04234 139.1
[M+Na]+ 240.02428 147.5
[M-H]- 216.02778 139.2
[M+NH4]+ 235.06888 157.1
[M+K]+ 255.99822 140.4
[M+H-H2O]+ 200.03232 135.9
[M+HCOO]- 262.03326 160.5
[M+CH3COO]- 276.04891 180.0
[M+Na-2H]- 238.00973 146.7
[M]+ 217.03451 133.6
[M]- 217.03561 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