CID 511441

1-(3,4-difluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1h-pyrazol-3-yl)phenyl]urea

Structural Information

Molecular Formula
C18H16F2N4O2
SMILES
CC1(C(=NNC1=O)C2=CC(=CC=C2)NC(=O)NC3=CC(=C(C=C3)F)F)C
InChI
InChI=1S/C18H16F2N4O2/c1-18(2)15(23-24-16(18)25)10-4-3-5-11(8-10)21-17(26)22-12-6-7-13(19)14(20)9-12/h3-9H,1-2H3,(H,24,25)(H2,21,22,26)
InChIKey
ZJUHCZLFNUICRB-UHFFFAOYSA-N
Compound name
1-(3,4-difluorophenyl)-3-[3-(4,4-dimethyl-5-oxo-1H-pyrazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

358.12415 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.13143 180.4
[M+Na]+ 381.11337 189.2
[M-H]- 357.11687 185.0
[M+NH4]+ 376.15797 193.1
[M+K]+ 397.08731 182.9
[M+H-H2O]+ 341.12141 169.7
[M+HCOO]- 403.12235 199.9
[M+CH3COO]- 417.13800 216.1
[M+Na-2H]- 379.09882 181.4
[M]+ 358.12360 176.6
[M]- 358.12470 176.6
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