CID 6481052

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

Structural Information

Molecular Formula
C20H25NO2S
SMILES
CCCC(=O)/C=C\1/N(C2=C(S1)C=C(C=C2)OC)C3=CCCCCC3
InChI
InChI=1S/C20H25NO2S/c1-3-8-16(22)13-20-21(15-9-6-4-5-7-10-15)18-12-11-17(23-2)14-19(18)24-20/h9,11-14H,3-8,10H2,1-2H3/b20-13-
InChIKey
XWIGIPKNZZAGRQ-MOSHPQCFSA-N
Compound name
(1Z)-1-[3-(cyclohepten-1-yl)-6-methoxy-1,3-benzothiazol-2-ylidene]pentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1606 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16788 183.8
[M+Na]+ 366.14982 187.5
[M-H]- 342.15332 190.1
[M+NH4]+ 361.19442 198.1
[M+K]+ 382.12376 186.5
[M+H-H2O]+ 326.15786 177.0
[M+HCOO]- 388.15880 195.6
[M+CH3COO]- 402.17445 210.8
[M+Na-2H]- 364.13527 179.9
[M]+ 343.16005 181.8
[M]- 343.16115 181.8
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.