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

31
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 137.9
[M+Na]+ 244.01920 147.1
[M-H]- 220.02270 138.5
[M+NH4]+ 239.06380 155.9
[M+K]+ 259.99314 141.4
[M+H-H2O]+ 204.02724 134.8
[M+HCOO]- 266.02818 159.6
[M+CH3COO]- 280.04383 181.8
[M+Na-2H]- 242.00465 145.7
[M]+ 221.02943 134.5
[M]- 221.03053 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