CID 17750808

2-methoxy-5-(trifluoromethyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

201.04015 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.04743 135.4
[M+Na]+ 224.02937 146.8
[M-H]- 200.03287 135.6
[M+NH4]+ 219.07397 153.0
[M+K]+ 240.00331 143.9
[M+H-H2O]+ 184.03741 121.5
[M+HCOO]- 246.03835 152.3
[M+CH3COO]- 260.05400 196.7
[M+Na-2H]- 222.01482 140.8
[M]+ 201.03960 128.4
[M]- 201.04070 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