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

126
Patents

260.04086 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.04814 151.3
[M+Na]+ 283.03008 161.5
[M-H]- 259.03358 151.3
[M+NH4]+ 278.07468 165.9
[M+K]+ 299.00402 155.5
[M+H-H2O]+ 243.03812 141.1
[M+HCOO]- 305.03906 168.8
[M+CH3COO]- 319.05471 201.5
[M+Na-2H]- 281.01553 156.4
[M]+ 260.04031 143.8
[M]- 260.04141 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