CID 111045

5190-63-6

Structural Information

Molecular Formula
C23H23N3O
SMILES
CC1=NN(C(=O)C1=CC=C2C(C3=CC=CC=C3N2C)(C)C)C4=CC=CC=C4
InChI
InChI=1S/C23H23N3O/c1-16-18(22(27)26(24-16)17-10-6-5-7-11-17)14-15-21-23(2,3)19-12-8-9-13-20(19)25(21)4/h5-15H,1-4H3
InChIKey
VANSFRDHZRBRTF-UHFFFAOYSA-N
Compound name
5-methyl-2-phenyl-4-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

357.1841 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.19138 189.3
[M+Na]+ 380.17332 199.8
[M-H]- 356.17682 197.1
[M+NH4]+ 375.21792 205.1
[M+K]+ 396.14726 191.9
[M+H-H2O]+ 340.18136 179.7
[M+HCOO]- 402.18230 207.3
[M+CH3COO]- 416.19795 199.9
[M+Na-2H]- 378.15877 186.5
[M]+ 357.18355 189.7
[M]- 357.18465 189.7
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