CID 6481065

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

Structural Information

Molecular Formula
C20H25NOS
SMILES
CC1=CC2=C(C=C1)N(/C(=C/C(=O)C(C)C)/S2)C3=CCCCCC3
InChI
InChI=1S/C20H25NOS/c1-14(2)18(22)13-20-21(16-8-6-4-5-7-9-16)17-11-10-15(3)12-19(17)23-20/h8,10-14H,4-7,9H2,1-3H3/b20-13-
InChIKey
CGFACAPZGRZGBQ-MOSHPQCFSA-N
Compound name
(1Z)-1-[3-(cyclohepten-1-yl)-6-methyl-1,3-benzothiazol-2-ylidene]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.16568 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17296 179.6
[M+Na]+ 350.15490 183.3
[M-H]- 326.15840 186.1
[M+NH4]+ 345.19950 194.6
[M+K]+ 366.12884 182.1
[M+H-H2O]+ 310.16294 173.2
[M+HCOO]- 372.16388 190.2
[M+CH3COO]- 386.17953 188.5
[M+Na-2H]- 348.14035 174.7
[M]+ 327.16513 175.8
[M]- 327.16623 175.8
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.