CID 2775769

1-nitro-4-(2,2,2-trifluoroethoxy)benzene

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCC(F)(F)F
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)5-15-7-3-1-6(2-4-7)12(13)14/h1-4H,5H2
InChIKey
PPYNEIXRXPMHLF-UHFFFAOYSA-N
Compound name
1-nitro-4-(2,2,2-trifluoroethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

221.02998 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 138.6
[M+Na]+ 244.019198 146.8
[M-H]- 220.022704 138.8
[M+NH4]+ 239.063803 156.2
[M+K]+ 259.993138 141.1
[M+H-H2O]+ 204.027240 135.2
[M+HCOO]- 266.028181 160.3
[M+CH3COO]- 280.043831 180.7
[M+Na-2H]- 242.004646 146.9
[M]+ 221.02943142 134.8
[M]- 221.03052858 134.8
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