CID 6481063

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

Structural Information

Molecular Formula
C23H31NOS
SMILES
CCC(=O)/C=C\1/N(C2=CC=CC=C2S1)/C/3=C/CCCCCCCCCC3
InChI
InChI=1S/C23H31NOS/c1-2-20(25)18-23-24(21-16-12-13-17-22(21)26-23)19-14-10-8-6-4-3-5-7-9-11-15-19/h12-14,16-18H,2-11,15H2,1H3/b19-14+,23-18-
InChIKey
LZYXZTSYEFOCPJ-IVSMOVAOSA-N
Compound name
(1Z)-1-[3-[(1E)-cyclododecen-1-yl]-1,3-benzothiazol-2-ylidene]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.21265 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.21993 188.1
[M+Na]+ 392.20187 190.7
[M-H]- 368.20537 190.5
[M+NH4]+ 387.24647 199.3
[M+K]+ 408.17581 185.9
[M+H-H2O]+ 352.20991 183.5
[M+HCOO]- 414.21085 196.7
[M+CH3COO]- 428.22650 194.9
[M+Na-2H]- 390.18732 182.4
[M]+ 369.21210 180.6
[M]- 369.21320 180.6
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.