CID 688234

206559-72-0

Structural Information

Molecular Formula
C9H6F3NO3
SMILES
C1=CC(=CC=C1/C=C/[N+](=O)[O-])OC(F)(F)F
InChI
InChI=1S/C9H6F3NO3/c10-9(11,12)16-8-3-1-7(2-4-8)5-6-13(14)15/h1-6H/b6-5+
InChIKey
VQPCHPLGNGSFLJ-AATRIKPKSA-N
Compound name
1-[(E)-2-nitroethenyl]-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

233.02998 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.037256 142.5
[M+Na]+ 256.019198 150.7
[M-H]- 232.022704 142.5
[M+NH4]+ 251.063803 159.6
[M+K]+ 271.993138 144.0
[M+H-H2O]+ 216.027240 139.0
[M+HCOO]- 278.028181 164.0
[M+CH3COO]- 292.043831 182.0
[M+Na-2H]- 254.004646 150.2
[M]+ 233.02943142 138.3
[M]- 233.03052858 138.3
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