CID 58990271

N-[2-[4-(3,3-difluorobut-1-ynyl)phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide

Structural Information

Molecular Formula
C22H17F4N3O
SMILES
CC(C#CC1=CC=C(C=C1)C2=CC=CC=C2NC(=O)C3=CN(N=C3C(F)F)C)(F)F
InChI
InChI=1S/C22H17F4N3O/c1-22(25,26)12-11-14-7-9-15(10-8-14)16-5-3-4-6-18(16)27-21(30)17-13-29(2)28-19(17)20(23)24/h3-10,13,20H,1-2H3,(H,27,30)
InChIKey
AFPKDHXVTOOSJT-UHFFFAOYSA-N
Compound name
N-[2-[4-(3,3-difluorobut-1-ynyl)phenyl]phenyl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

415.13077 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13805 195.8
[M+Na]+ 438.11999 205.0
[M-H]- 414.12349 194.6
[M+NH4]+ 433.16459 202.8
[M+K]+ 454.09393 196.0
[M+H-H2O]+ 398.12803 176.3
[M+HCOO]- 460.12897 204.8
[M+CH3COO]- 474.14462 230.1
[M+Na-2H]- 436.10544 191.8
[M]+ 415.13022 185.5
[M]- 415.13132 185.5
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