CID 9892473

Er-34122

Structural Information

Molecular Formula
C27H26ClN3O5
SMILES
COC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)OC)C(C4=CC(=C(C=C4)Cl)C(=O)N)(OC)OC
InChI
InChI=1S/C27H26ClN3O5/c1-33-20-10-5-17(6-11-20)24-16-25(30-31(24)19-8-12-21(34-2)13-9-19)27(35-3,36-4)18-7-14-23(28)22(15-18)26(29)32/h5-16H,1-4H3,(H2,29,32)
InChIKey
USJVSASRKOHVHQ-UHFFFAOYSA-N
Compound name
5-[[1,5-bis(4-methoxyphenyl)pyrazol-3-yl]-dimethoxymethyl]-2-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

507.1561 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.16338 222.0
[M+Na]+ 530.14532 229.3
[M-H]- 506.14882 232.6
[M+NH4]+ 525.18992 227.4
[M+K]+ 546.11926 224.3
[M+H-H2O]+ 490.15336 210.5
[M+HCOO]- 552.15430 236.5
[M+CH3COO]- 566.16995 243.5
[M+Na-2H]- 528.13077 220.6
[M]+ 507.15555 230.1
[M]- 507.15665 230.1
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

patents stripe