CID 688232

93628-97-8

Structural Information

Molecular Formula
C9H6F3NO2
SMILES
C1=CC(=CC=C1/C=C/[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C9H6F3NO2/c10-9(11,12)8-3-1-7(2-4-8)5-6-13(14)15/h1-6H/b6-5+
InChIKey
CATQYSSYYQMLHV-AATRIKPKSA-N
Compound name
1-[(E)-2-nitroethenyl]-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

79
Patents

217.03506 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe