CID 3007541

Chembl30105

Structural Information

Molecular Formula
C21H21Cl2N3O
SMILES
CCC(=C(C1=C(C=CC(=C1)Cl)OCC2=CC=C(C=C2)Cl)N3C=NC=N3)CC
InChI
InChI=1S/C21H21Cl2N3O/c1-3-16(4-2)21(26-14-24-13-25-26)19-11-18(23)9-10-20(19)27-12-15-5-7-17(22)8-6-15/h5-11,13-14H,3-4,12H2,1-2H3
InChIKey
RXGPGXSXDUMOPV-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-2-ethylbut-1-enyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

401.10617 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.11345 193.9
[M+Na]+ 424.09539 201.9
[M-H]- 400.09889 198.5
[M+NH4]+ 419.13999 203.5
[M+K]+ 440.06933 193.7
[M+H-H2O]+ 384.10343 182.9
[M+HCOO]- 446.10437 202.3
[M+CH3COO]- 460.12002 202.4
[M+Na-2H]- 422.08084 192.0
[M]+ 401.10562 198.8
[M]- 401.10672 198.8
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

patents stripe