CID 3238952

Ml348

Structural Information

Molecular Formula
C18H17ClF3N3O3
SMILES
C1CN(CCN1CC(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl)C(=O)C3=CC=CO3
InChI
InChI=1S/C18H17ClF3N3O3/c19-13-4-3-12(18(20,21)22)10-14(13)23-16(26)11-24-5-7-25(8-6-24)17(27)15-2-1-9-28-15/h1-4,9-10H,5-8,11H2,(H,23,26)
InChIKey
OXKNHBBDOIMFFQ-UHFFFAOYSA-N
Compound name
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-(furan-2-carbonyl)piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

17
Patents

415.09106 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.098336 192.7
[M+Na]+ 438.080278 198.8
[M-H]- 414.083784 196.2
[M+NH4]+ 433.124883 200.8
[M+K]+ 454.054218 193.9
[M+H-H2O]+ 398.088320 181.0
[M+HCOO]- 460.089261 200.6
[M+CH3COO]- 474.104911 221.1
[M+Na-2H]- 436.065726 191.1
[M]+ 415.09051142 189.3
[M]- 415.09160858 189.3
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