CID 154258202

2-(2-chloroacetamido)-4-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H7ClF3NO3
SMILES
C1=CC(=C(C=C1C(F)(F)F)NC(=O)CCl)C(=O)O
InChI
InChI=1S/C10H7ClF3NO3/c11-4-8(16)15-7-3-5(10(12,13)14)1-2-6(7)9(17)18/h1-3H,4H2,(H,15,16)(H,17,18)
InChIKey
HXSSRJOCQOBGRW-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-4-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.00665 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01393 151.7
[M+Na]+ 303.99587 160.7
[M-H]- 279.99937 150.6
[M+NH4]+ 299.04047 167.7
[M+K]+ 319.96981 156.2
[M+H-H2O]+ 264.00391 144.7
[M+HCOO]- 326.00485 165.4
[M+CH3COO]- 340.02050 196.1
[M+Na-2H]- 301.98132 154.2
[M]+ 281.00610 149.8
[M]- 281.00720 149.8
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