CID 39635
Brn 1038244
Structural Information
- Molecular Formula
- C21H18BrNO3
- SMILES
- C1CCC2=C(C(C1)C(=O)C3=CC=C(C=C3)Br)C4=CC5=C(C=C4N2)OCO5
- InChI
- InChI=1S/C21H18BrNO3/c22-13-7-5-12(6-8-13)21(24)14-3-1-2-4-16-20(14)15-9-18-19(26-11-25-18)10-17(15)23-16/h5-10,14,23H,1-4,11H2
- InChIKey
- ADIVJNZKPAKJPI-UHFFFAOYSA-N
- Compound name
- (4-bromophenyl)-(13,15-dioxa-9-azatetracyclo[8.7.0.02,8.012,16]heptadeca-1(17),2(8),10,12(16)-tetraen-3-yl)methanone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 412.05428 | 194.7 |
[M+Na]+ | 434.03622 | 204.7 |
[M-H]- | 410.03972 | 206.4 |
[M+NH4]+ | 429.08082 | 210.2 |
[M+K]+ | 450.01016 | 197.4 |
[M+H-H2O]+ | 394.04426 | 196.2 |
[M+HCOO]- | 456.04520 | 207.5 |
[M+CH3COO]- | 470.06085 | 206.0 |
[M+Na-2H]- | 432.02167 | 196.0 |
[M]+ | 411.04645 | 210.1 |
[M]- | 411.04755 | 210.1 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.