CID 3075232

172985-17-0

Structural Information

Molecular Formula
C20H19ClN2O3
SMILES
CC1=C2COC(CC2=C3C(=C(OC3=N1)C(=O)C4=CC=C(C=C4)Cl)N)(C)C
InChI
InChI=1S/C20H19ClN2O3/c1-10-14-9-25-20(2,3)8-13(14)15-16(22)18(26-19(15)23-10)17(24)11-4-6-12(21)7-5-11/h4-7H,8-9,22H2,1-3H3
InChIKey
BHCDHTHKTDHASH-UHFFFAOYSA-N
Compound name
(3-amino-8,12,12-trimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-4-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.10843 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11571 188.7
[M+Na]+ 393.09765 200.7
[M-H]- 369.10115 197.9
[M+NH4]+ 388.14225 203.8
[M+K]+ 409.07159 196.5
[M+H-H2O]+ 353.10569 181.4
[M+HCOO]- 415.10663 202.0
[M+CH3COO]- 429.12228 200.3
[M+Na-2H]- 391.08310 191.3
[M]+ 370.10788 194.9
[M]- 370.10898 194.9
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.