CID 5237252
Coumarin 545
Structural Information
- Molecular Formula
- C22H18N2O2S
- SMILES
- C1CC2=C3C(=C4C(=C2)C=C(C(=O)O4)C5=NC6=CC=CC=C6S5)CCCN3C1
- InChI
- InChI=1S/C22H18N2O2S/c25-22-16(21-23-17-7-1-2-8-18(17)27-21)12-14-11-13-5-3-9-24-10-4-6-15(19(13)24)20(14)26-22/h1-2,7-8,11-12H,3-6,9-10H2
- InChIKey
- WYZWJLZUSHFFOR-UHFFFAOYSA-N
- Compound name
- 5-(1,3-benzothiazol-2-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 375.11618 | 182.0 |
[M+Na]+ | 397.09812 | 192.2 |
[M-H]- | 373.10162 | 189.4 |
[M+NH4]+ | 392.14272 | 196.6 |
[M+K]+ | 413.07206 | 186.3 |
[M+H-H2O]+ | 357.10616 | 172.9 |
[M+HCOO]- | 419.10710 | 191.5 |
[M+CH3COO]- | 433.12275 | 192.1 |
[M+Na-2H]- | 395.08357 | 186.5 |
[M]+ | 374.10835 | 185.2 |
[M]- | 374.10945 | 185.2 |