CID 3017703

1,2,5-trifluoro-3-nitrobenzene

Structural Information

Molecular Formula
C6H2F3NO2
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])F)F)F
InChI
InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H
InChIKey
MXOQPGDHOAMPJW-UHFFFAOYSA-N
Compound name
1,2,5-trifluoro-3-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

126
Patents

177.00377 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.01105 124.8
[M+Na]+ 199.99299 135.3
[M-H]- 175.99649 125.7
[M+NH4]+ 195.03759 144.7
[M+K]+ 215.96693 129.2
[M+H-H2O]+ 160.00103 121.9
[M+HCOO]- 222.00197 148.4
[M+CH3COO]- 236.01762 175.3
[M+Na-2H]- 197.97844 131.7
[M]+ 177.00322 120.3
[M]- 177.00432 120.3
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