CID 6481062

(1z)-1-[3-[(1e)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]propan-2-one

Structural Information

Molecular Formula
C22H29NOS
SMILES
CC(=O)/C=C\1/N(C2=CC=CC=C2S1)/C/3=C/CCCCCCCCCC3
InChI
InChI=1S/C22H29NOS/c1-18(24)17-22-23(20-15-11-12-16-21(20)25-22)19-13-9-7-5-3-2-4-6-8-10-14-19/h11-13,15-17H,2-10,14H2,1H3/b19-13+,22-17-
InChIKey
XSZZXBHKGGIVGW-FXHHBWITSA-N
Compound name
(1Z)-1-[3-[(1E)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.197 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.20428 183.9
[M+Na]+ 378.18622 186.9
[M-H]- 354.18972 186.5
[M+NH4]+ 373.23082 195.7
[M+K]+ 394.16016 182.4
[M+H-H2O]+ 338.19426 179.5
[M+HCOO]- 400.19520 192.9
[M+CH3COO]- 414.21085 191.1
[M+Na-2H]- 376.17167 178.7
[M]+ 355.19645 176.1
[M]- 355.19755 176.1
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.