CID 6481053

(1z)-1-[3-(cyclohepten-1-yl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-methyl-butan-2-one

Structural Information

Molecular Formula
C20H25NO2S
SMILES
CC(C)C(=O)/C=C\1/N(C2=C(S1)C=C(C=C2)OC)C3=CCCCCC3
InChI
InChI=1S/C20H25NO2S/c1-14(2)18(22)13-20-21(15-8-6-4-5-7-9-15)17-11-10-16(23-3)12-19(17)24-20/h8,10-14H,4-7,9H2,1-3H3/b20-13-
InChIKey
WDLBRIPOFIJIIG-MOSHPQCFSA-N
Compound name
(1Z)-1-[3-(cyclohepten-1-yl)-6-methoxy-1,3-benzothiazol-2-ylidene]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1606 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.167876 183.0
[M+Na]+ 366.149818 186.4
[M-H]- 342.153324 189.4
[M+NH4]+ 361.194423 197.3
[M+K]+ 382.123758 186.0
[M+H-H2O]+ 326.157860 176.4
[M+HCOO]- 388.158801 193.8
[M+CH3COO]- 402.174451 211.6
[M+Na-2H]- 364.135266 178.3
[M]+ 343.16005142 180.5
[M]- 343.16114858 180.5
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

No patent data available for this compound.