CID 96748

4-methoxy-3-nitrobenzotrifluoride

Structural Information

Molecular Formula
C8H6F3NO3
SMILES
COC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKey
MAAFHLOZHBKYTG-UHFFFAOYSA-N
Compound name
1-methoxy-2-nitro-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

74
Patents

221.02998 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.037256 137.9
[M+Na]+ 244.019198 147.1
[M-H]- 220.022704 138.5
[M+NH4]+ 239.063803 155.9
[M+K]+ 259.993138 141.4
[M+H-H2O]+ 204.027240 134.8
[M+HCOO]- 266.028181 159.6
[M+CH3COO]- 280.043831 181.8
[M+Na-2H]- 242.004646 145.7
[M]+ 221.02943142 134.5
[M]- 221.03052858 134.5
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