CID 139443008

Acss2-in-2

Structural Information

Molecular Formula
C21H19F2N3O4
SMILES
CC1=NN(C(=O)C1C(=O)NC2=CC=CC(=C2)C(C)(F)F)C3=CC=CC(=C3)C(=O)OC
InChI
InChI=1S/C21H19F2N3O4/c1-12-17(18(27)24-15-8-5-7-14(11-15)21(2,22)23)19(28)26(25-12)16-9-4-6-13(10-16)20(29)30-3/h4-11,17H,1-3H3,(H,24,27)
InChIKey
CYQWPQYTOFVAIL-UHFFFAOYSA-N
Compound name
methyl 3-[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

415.13437 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14165 195.6
[M+Na]+ 438.12359 203.0
[M-H]- 414.12709 201.1
[M+NH4]+ 433.16819 204.5
[M+K]+ 454.09753 198.6
[M+H-H2O]+ 398.13163 184.4
[M+HCOO]- 460.13257 212.2
[M+CH3COO]- 474.14822 227.5
[M+Na-2H]- 436.10904 193.8
[M]+ 415.13382 195.7
[M]- 415.13492 195.7
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