CID 3077064

133381-40-5

Structural Information

Molecular Formula
C28H26N4O2
SMILES
CC1=C(C2=CC=CC=C2N1)C=NC3=CC=CC=C3C4=NN(C(C4)C5=CC=CC=C5OC)C(=O)C
InChI
InChI=1S/C28H26N4O2/c1-18-23(20-10-4-8-14-25(20)30-18)17-29-24-13-7-5-11-21(24)26-16-27(32(31-26)19(2)33)22-12-6-9-15-28(22)34-3/h4-15,17,27,30H,16H2,1-3H3
InChIKey
DBKOLEBJLYXGRM-UHFFFAOYSA-N
Compound name
1-[3-(2-methoxyphenyl)-5-[2-[(2-methyl-1H-indol-3-yl)methylideneamino]phenyl]-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.20557 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.21285 211.9
[M+Na]+ 473.19479 220.0
[M-H]- 449.19829 223.1
[M+NH4]+ 468.23939 220.7
[M+K]+ 489.16873 212.1
[M+H-H2O]+ 433.20283 200.2
[M+HCOO]- 495.20377 231.8
[M+CH3COO]- 509.21942 220.6
[M+Na-2H]- 471.18024 209.3
[M]+ 450.20502 214.6
[M]- 450.20612 214.6
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

No patent data available for this compound.