CID 3343314

2608-62-0

Structural Information

Molecular Formula
C27H26N4O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C(C3=CC=CS3)C4=C(N(N(C4=O)C5=CC=CC=C5)C)C
InChI
InChI=1S/C27H26N4O2S/c1-18-23(26(32)30(28(18)3)20-12-7-5-8-13-20)25(22-16-11-17-34-22)24-19(2)29(4)31(27(24)33)21-14-9-6-10-15-21/h5-17,25H,1-4H3
InChIKey
VBLKIBFSNAKGDV-UHFFFAOYSA-N
Compound name
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-thiophen-2-ylmethyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

470.17764 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.18492 214.3
[M+Na]+ 493.16686 227.3
[M-H]- 469.17036 229.3
[M+NH4]+ 488.21146 223.9
[M+K]+ 509.14080 219.8
[M+H-H2O]+ 453.17490 205.5
[M+HCOO]- 515.17584 231.9
[M+CH3COO]- 529.19149 225.0
[M+Na-2H]- 491.15231 205.0
[M]+ 470.17709 222.8
[M]- 470.17819 222.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.