CID 13455431

92891-23-1

Structural Information

Molecular Formula
C8H6F3NO2
SMILES
CC1=C(C(=CC=C1)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C8H6F3NO2/c1-5-3-2-4-6(8(9,10)11)7(5)12(13)14/h2-4H,1H3
InChIKey
JTXZOTTYGWMNGR-UHFFFAOYSA-N
Compound name
1-methyl-2-nitro-3-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

205.03506 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.04234 134.6
[M+Na]+ 228.02428 143.9
[M-H]- 204.02778 135.2
[M+NH4]+ 223.06888 153.3
[M+K]+ 243.99822 137.7
[M+H-H2O]+ 188.03232 131.7
[M+HCOO]- 250.03326 156.0
[M+CH3COO]- 264.04891 179.8
[M+Na-2H]- 226.00973 142.1
[M]+ 205.03451 129.8
[M]- 205.03561 129.8
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