CID 122507647

Cm-4620

Structural Information

Molecular Formula
C19H11ClF3N3O3
SMILES
CC1=C(C(=CC=C1)F)C(=O)NC2=NC=C(N=C2)C3=CC4=C(C=C3Cl)OC(O4)(F)F
InChI
InChI=1S/C19H11ClF3N3O3/c1-9-3-2-4-12(21)17(9)18(27)26-16-8-24-13(7-25-16)10-5-14-15(6-11(10)20)29-19(22,23)28-14/h2-8H,1H3,(H,25,26,27)
InChIKey
QQMKTHUGOQDEIL-UHFFFAOYSA-N
Compound name
N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-fluoro-6-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

11
References

120
Patents

421.0441 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.05138 194.7
[M+Na]+ 444.03332 207.4
[M-H]- 420.03682 201.5
[M+NH4]+ 439.07792 205.0
[M+K]+ 460.00726 202.2
[M+H-H2O]+ 404.04136 182.8
[M+HCOO]- 466.04230 206.1
[M+CH3COO]- 480.05795 204.8
[M+Na-2H]- 442.01877 196.3
[M]+ 421.04355 197.7
[M]- 421.04465 197.7
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