CID 76854078

1434050-55-1

Structural Information

Molecular Formula
C18H18ClN3O2
SMILES
CC1(CC2=C(C1)N3CCN(C(=O)C3=C2)C4=NC=CC(=C4C=O)Cl)C
InChI
InChI=1S/C18H18ClN3O2/c1-18(2)8-11-7-14-17(24)22(6-5-21(14)15(11)9-18)16-12(10-23)13(19)3-4-20-16/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKey
PKWFXNWHHJGUPZ-UHFFFAOYSA-N
Compound name
4-chloro-2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)pyridine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

343.10876 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.11604 178.7
[M+Na]+ 366.09798 192.6
[M+NH4]+ 361.14258 188.0
[M+K]+ 382.07192 186.6
[M-H]- 342.10148 181.1
[M+Na-2H]- 364.08343 183.5
[M]+ 343.10821 181.7
[M]- 343.10931 181.7
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