CID 503451

1-[(4-chlorophenyl)methyl]-3-(1-imidazol-1-ylbut-3-enyl)indole

Structural Information

Molecular Formula
C22H20ClN3
SMILES
C=CCC(C1=CN(C2=CC=CC=C21)CC3=CC=C(C=C3)Cl)N4C=CN=C4
InChI
InChI=1S/C22H20ClN3/c1-2-5-21(25-13-12-24-16-25)20-15-26(22-7-4-3-6-19(20)22)14-17-8-10-18(23)11-9-17/h2-4,6-13,15-16,21H,1,5,14H2
InChIKey
IYDAAYFWPMDTDP-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-3-(1-imidazol-1-ylbut-3-enyl)indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.13458 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14186 188.9
[M+Na]+ 384.12380 198.8
[M-H]- 360.12730 195.9
[M+NH4]+ 379.16840 202.5
[M+K]+ 400.09774 189.9
[M+H-H2O]+ 344.13184 178.1
[M+HCOO]- 406.13278 204.8
[M+CH3COO]- 420.14843 199.1
[M+Na-2H]- 382.10925 188.5
[M]+ 361.13403 193.3
[M]- 361.13513 193.3
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.