CID 10604

Forbisen

Structural Information

Molecular Formula
C22H22N4O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
InChI
InChI=1S/C22H22N4O2/c1-15-19(21(27)25(23(15)3)17-11-7-5-8-12-17)20-16(2)24(4)26(22(20)28)18-13-9-6-10-14-18/h5-14H,1-4H3
InChIKey
ANYXUEIQQWKBQV-UHFFFAOYSA-N
Compound name
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

374.1743 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18158 190.0
[M+Na]+ 397.16352 203.7
[M-H]- 373.16702 200.7
[M+NH4]+ 392.20812 201.0
[M+K]+ 413.13746 196.3
[M+H-H2O]+ 357.17156 179.3
[M+HCOO]- 419.17250 212.3
[M+CH3COO]- 433.18815 201.9
[M+Na-2H]- 395.14897 187.3
[M]+ 374.17375 196.2
[M]- 374.17485 196.2
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