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]+ 344.116036 182.0
[M+Na]+ 366.097978 193.8
[M-H]- 342.101484 187.2
[M+NH4]+ 361.142583 200.2
[M+K]+ 382.071918 186.7
[M+H-H2O]+ 326.106020 173.7
[M+HCOO]- 388.106961 193.7
[M+CH3COO]- 402.122611 192.9
[M+Na-2H]- 364.083426 180.8
[M]+ 343.10821142 184.8
[M]- 343.10930858 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

literature stripe

Patent stripe

patents stripe