CID 198603

6h-dibenzo[b,d]pyran-6-carboxylic acid, 2-(dimethylamino)ethyl ester, hydrochloride

Structural Information

Molecular Formula
C18H19NO3
SMILES
CN(C)CCOC(=O)C1C2=CC=CC=C2C3=CC=CC=C3O1
InChI
InChI=1S/C18H19NO3/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17/h3-10,17H,11-12H2,1-2H3
InChIKey
XJXVIMPVSQZEGY-UHFFFAOYSA-N
Compound name
2-(dimethylamino)ethyl 6H-benzo[c]chromene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

62
Patents

297.1365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.143776 168.5
[M+Na]+ 320.125718 174.7
[M-H]- 296.129224 175.2
[M+NH4]+ 315.170323 184.6
[M+K]+ 336.099658 173.4
[M+H-H2O]+ 280.133760 160.3
[M+HCOO]- 342.134701 188.5
[M+CH3COO]- 356.150351 210.1
[M+Na-2H]- 318.111166 175.0
[M]+ 297.13595142 172.2
[M]- 297.13704858 172.2
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