CID 16095200

Chembl4592571

Structural Information

Molecular Formula
C18H18ClN3O
SMILES
CC(=CCOC1=C(C=CC(=C1)NC2=NC=CC3=C2NC=C3)Cl)C
InChI
InChI=1S/C18H18ClN3O/c1-12(2)7-10-23-16-11-14(3-4-15(16)19)22-18-17-13(5-8-20-17)6-9-21-18/h3-9,11,20H,10H2,1-2H3,(H,21,22)
InChIKey
DECIGQYMVANUEL-UHFFFAOYSA-N
Compound name
N-[4-chloro-3-(3-methylbut-2-enoxy)phenyl]-1H-pyrrolo[2,3-c]pyridin-7-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

327.11383 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12111 176.7
[M+Na]+ 350.10305 186.1
[M-H]- 326.10655 180.7
[M+NH4]+ 345.14765 191.0
[M+K]+ 366.07699 178.1
[M+H-H2O]+ 310.11109 168.1
[M+HCOO]- 372.11203 193.3
[M+CH3COO]- 386.12768 187.3
[M+Na-2H]- 348.08850 180.1
[M]+ 327.11328 180.0
[M]- 327.11438 180.0
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