CID 6481051

(1z)-1-[3-(cyclohepten-1-yl)-1,3-benzothiazol-2-ylidene]octan-2-one

Structural Information

Molecular Formula
C22H29NOS
SMILES
CCCCCCC(=O)/C=C\1/N(C2=CC=CC=C2S1)C3=CCCCCC3
InChI
InChI=1S/C22H29NOS/c1-2-3-4-9-14-19(24)17-22-23(18-12-7-5-6-8-13-18)20-15-10-11-16-21(20)25-22/h10-12,15-17H,2-9,13-14H2,1H3/b22-17-
InChIKey
OYXRGKMYDFKHMJ-XLNRJJMWSA-N
Compound name
(1Z)-1-[3-(cyclohepten-1-yl)-1,3-benzothiazol-2-ylidene]octan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.197 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20428 189.3
[M+Na]+ 378.18622 191.6
[M-H]- 354.18972 194.9
[M+NH4]+ 373.23082 202.9
[M+K]+ 394.16016 189.3
[M+H-H2O]+ 338.19426 182.0
[M+HCOO]- 400.19520 200.3
[M+CH3COO]- 414.21085 197.0
[M+Na-2H]- 376.17167 184.8
[M]+ 355.19645 186.2
[M]- 355.19755 186.2
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

No patent data available for this compound.