CID 548517

5-methoxy-2-nitrobenzotrifluoride

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

34
Patents

221.02998 Da
Monoisotopic Mass

3.1
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

No literature data available for this compound.

Patent stripe

patents stripe