CID 594552

2,3,6-trifluorobenzamide

Structural Information

Molecular Formula
C7H4F3NO
SMILES
C1=CC(=C(C(=C1F)C(=O)N)F)F
InChI
InChI=1S/C7H4F3NO/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H2,11,12)
InChIKey
BWWGEHSEZGXEKB-UHFFFAOYSA-N
Compound name
2,3,6-trifluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

175.0245 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03178 128.3
[M+Na]+ 198.01372 138.6
[M-H]- 174.01722 128.6
[M+NH4]+ 193.05832 148.4
[M+K]+ 213.98766 135.9
[M+H-H2O]+ 158.02176 120.5
[M+HCOO]- 220.02270 150.1
[M+CH3COO]- 234.03835 183.2
[M+Na-2H]- 195.99917 131.6
[M]+ 175.02395 123.4
[M]- 175.02505 123.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe