CID 2775296

4-methoxy-3-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H6F3NO
SMILES
COC1=C(C=C(C=C1)C#N)C(F)(F)F
InChI
InChI=1S/C9H6F3NO/c1-14-8-3-2-6(5-13)4-7(8)9(10,11)12/h2-4H,1H3
InChIKey
FLHQJZPLFRIGOT-UHFFFAOYSA-N
Compound name
4-methoxy-3-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

201.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.047426 135.4
[M+Na]+ 224.029368 146.8
[M-H]- 200.032874 135.6
[M+NH4]+ 219.073973 153.0
[M+K]+ 240.003308 143.9
[M+H-H2O]+ 184.037410 121.5
[M+HCOO]- 246.038351 152.3
[M+CH3COO]- 260.054001 196.7
[M+Na-2H]- 222.014816 140.8
[M]+ 201.03960142 128.4
[M]- 201.04069858 128.4
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