CID 1900637

172985-20-5

Structural Information

Molecular Formula
C21H21ClN2O3
SMILES
CCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C21H21ClN2O3/c1-4-15-14-10-26-21(2,3)9-13(14)16-17(23)19(27-20(16)24-15)18(25)11-5-7-12(22)8-6-11/h5-8H,4,9-10,23H2,1-3H3
InChIKey
WTXXLGXNRNLTBY-UHFFFAOYSA-N
Compound name
(3-amino-8-ethyl-12,12-dimethyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-chlorophenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

384.12408 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.131356 193.4
[M+Na]+ 407.113298 205.0
[M-H]- 383.116804 202.3
[M+NH4]+ 402.157903 207.9
[M+K]+ 423.087238 200.5
[M+H-H2O]+ 367.121340 185.9
[M+HCOO]- 429.122281 206.3
[M+CH3COO]- 443.137931 204.5
[M+Na-2H]- 405.098746 195.4
[M]+ 384.12353142 199.9
[M]- 384.12462858 199.9
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

No patent data available for this compound.