CID 118902

35976-48-8

Structural Information

Molecular Formula
C21H17NOS
SMILES
CCN1C(=CC(=O)C2=CC=CC=C2)SC3=C1C4=CC=CC=C4C=C3
InChI
InChI=1S/C21H17NOS/c1-2-22-20(14-18(23)16-9-4-3-5-10-16)24-19-13-12-15-8-6-7-11-17(15)21(19)22/h3-14H,2H2,1H3
InChIKey
GQYDZBRCPSLDOG-UHFFFAOYSA-N
Compound name
2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

331.1031 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11038 178.4
[M+Na]+ 354.09232 187.3
[M-H]- 330.09582 185.6
[M+NH4]+ 349.13692 195.5
[M+K]+ 370.06626 180.1
[M+H-H2O]+ 314.10036 170.8
[M+HCOO]- 376.10130 192.9
[M+CH3COO]- 390.11695 189.3
[M+Na-2H]- 352.07777 179.3
[M]+ 331.10255 180.4
[M]- 331.10365 180.4
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

patents stripe