CID 2775792

13544-06-4

Structural Information

Molecular Formula
C9H5F3N2O2
SMILES
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])CC#N
InChI
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2
InChIKey
CSRSFUABKGQLSY-UHFFFAOYSA-N
Compound name
2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

230.03032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.037596 145.3
[M+Na]+ 253.019538 155.3
[M-H]- 229.023044 145.1
[M+NH4]+ 248.064143 160.7
[M+K]+ 268.993478 148.8
[M+H-H2O]+ 213.027580 135.1
[M+HCOO]- 275.028521 162.9
[M+CH3COO]- 289.044171 196.0
[M+Na-2H]- 251.004986 151.2
[M]+ 230.02977142 135.9
[M]- 230.03086858 135.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe