CID 3041585

54436-04-3

Structural Information

Molecular Formula
C21H31N3O3
SMILES
CCN(CC)CCCN1CC2=C(C=CC3=C2C(=C(N3)C)C(=O)OCC)OC1
InChI
InChI=1S/C21H31N3O3/c1-5-23(6-2)11-8-12-24-13-16-18(27-14-24)10-9-17-20(16)19(15(4)22-17)21(25)26-7-3/h9-10,22H,5-8,11-14H2,1-4H3
InChIKey
NHTUZFHDKXUPOR-UHFFFAOYSA-N
Compound name
ethyl 2-[3-(diethylamino)propyl]-8-methyl-3,7-dihydro-1H-pyrrolo[3,2-f][1,3]benzoxazine-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.23654 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.24382 195.0
[M+Na]+ 396.22576 200.9
[M-H]- 372.22926 197.7
[M+NH4]+ 391.27036 207.0
[M+K]+ 412.19970 197.9
[M+H-H2O]+ 356.23380 186.1
[M+HCOO]- 418.23474 210.4
[M+CH3COO]- 432.25039 224.2
[M+Na-2H]- 394.21121 195.1
[M]+ 373.23599 200.5
[M]- 373.23709 200.5
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.