CID 6481050

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

Structural Information

Molecular Formula
C24H33NOS
SMILES
CC(C)C(=O)/C=C\1/N(C2=CC=CC=C2S1)/C/3=C/CCCCCCCCCC3
InChI
InChI=1S/C24H33NOS/c1-19(2)22(26)18-24-25(21-16-12-13-17-23(21)27-24)20-14-10-8-6-4-3-5-7-9-11-15-20/h12-14,16-19H,3-11,15H2,1-2H3/b20-14+,24-18-
InChIKey
MTYQHRJUVVZINL-LJYKVICISA-N
Compound name
(1Z)-1-[3-[(1E)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.22827 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.23555 192.4
[M+Na]+ 406.21749 194.1
[M-H]- 382.22099 194.7
[M+NH4]+ 401.26209 202.9
[M+K]+ 422.19143 189.7
[M+H-H2O]+ 366.22553 187.9
[M+HCOO]- 428.22647 199.6
[M+CH3COO]- 442.24212 198.6
[M+Na-2H]- 404.20294 185.3
[M]+ 383.22772 184.7
[M]- 383.22882 184.7
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.