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

29
Patents

230.03032 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.03760 145.3
[M+Na]+ 253.01954 155.3
[M-H]- 229.02304 145.1
[M+NH4]+ 248.06414 160.7
[M+K]+ 268.99348 148.8
[M+H-H2O]+ 213.02758 135.1
[M+HCOO]- 275.02852 162.9
[M+CH3COO]- 289.04417 196.0
[M+Na-2H]- 251.00499 151.2
[M]+ 230.02977 135.9
[M]- 230.03087 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