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

73
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 182.0
[M+Na]+ 366.09798 193.8
[M-H]- 342.10148 187.2
[M+NH4]+ 361.14258 200.2
[M+K]+ 382.07192 186.7
[M+H-H2O]+ 326.10602 173.7
[M+HCOO]- 388.10696 193.7
[M+CH3COO]- 402.12261 192.9
[M+Na-2H]- 364.08343 180.8
[M]+ 343.10821 184.8
[M]- 343.10931 184.8
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.