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

compound 2d structure
1
Annotation Hits

2
References

1344
Patents

374.1089 Da
Monoisotopic Mass

4.9
XlogP (predicted)

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
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