CID 10777719

178896-77-0

Structural Information

Molecular Formula
C10H7F3N2O3
SMILES
COC1=C(C=C(C(=C1)CC#N)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H7F3N2O3/c1-18-9-4-6(2-3-14)8(15(16)17)5-7(9)10(11,12)13/h4-5H,2H2,1H3
InChIKey
IANAREFPKLOIAF-UHFFFAOYSA-N
Compound name
2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

114
Patents

260.04086 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.048136 151.3
[M+Na]+ 283.030078 161.5
[M-H]- 259.033584 151.3
[M+NH4]+ 278.074683 165.9
[M+K]+ 299.004018 155.5
[M+H-H2O]+ 243.038120 141.1
[M+HCOO]- 305.039061 168.8
[M+CH3COO]- 319.054711 201.5
[M+Na-2H]- 281.015526 156.4
[M]+ 260.04031142 143.8
[M]- 260.04140858 143.8
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