CID 18536714

13312-12-4

Structural Information

Molecular Formula
C10H9F3N2O3
SMILES
CCC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F
InChI
InChI=1S/C10H9F3N2O3/c1-2-9(16)14-6-3-4-8(15(17)18)7(5-6)10(11,12)13/h3-5H,2H2,1H3,(H,14,16)
InChIKey
MWERYMJHFYLSOV-UHFFFAOYSA-N
Compound name
N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

262.05652 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.06380 149.2
[M+Na]+ 285.04574 156.6
[M-H]- 261.04924 149.3
[M+NH4]+ 280.09034 165.0
[M+K]+ 301.01968 150.2
[M+H-H2O]+ 245.05378 145.4
[M+HCOO]- 307.05472 170.3
[M+CH3COO]- 321.07037 191.6
[M+Na-2H]- 283.03119 155.1
[M]+ 262.05597 144.2
[M]- 262.05707 144.2
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