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]+ 344.16788 183.0
[M+Na]+ 366.14982 186.4
[M-H]- 342.15332 189.4
[M+NH4]+ 361.19442 197.3
[M+K]+ 382.12376 186.0
[M+H-H2O]+ 326.15786 176.4
[M+HCOO]- 388.15880 193.8
[M+CH3COO]- 402.17445 211.6
[M+Na-2H]- 364.13527 178.3
[M]+ 343.16005 180.5
[M]- 343.16115 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.