CID 548517

4-methoxy-1-nitro-2-(trifluoromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

221.02998 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03726 139.0
[M+Na]+ 244.01920 149.0
[M+NH4]+ 239.06380 144.5
[M+K]+ 259.99314 147.2
[M-H]- 220.02270 137.0
[M+Na-2H]- 242.00465 143.4
[M]+ 221.02943 139.5
[M]- 221.03053 139.5
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