CID 6481068

(1e)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methyl-butan-2-one

Structural Information

Molecular Formula
C19H19NOS
SMILES
CC(C)C(=O)/C=C/1\N(C2=CC=CC=C2S1)CC3=CC=CC=C3
InChI
InChI=1S/C19H19NOS/c1-14(2)17(21)12-19-20(13-15-8-4-3-5-9-15)16-10-6-7-11-18(16)22-19/h3-12,14H,13H2,1-2H3/b19-12+
InChIKey
WYROAIBBQJRCNG-XDHOZWIPSA-N
Compound name
(1E)-1-(3-benzyl-1,3-benzothiazol-2-ylidene)-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.11874 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.126016 174.2
[M+Na]+ 332.107958 181.4
[M-H]- 308.111464 180.3
[M+NH4]+ 327.152563 191.0
[M+K]+ 348.081898 175.6
[M+H-H2O]+ 292.116000 166.8
[M+HCOO]- 354.116941 188.5
[M+CH3COO]- 368.132591 184.9
[M+Na-2H]- 330.093406 172.6
[M]+ 309.11819142 175.8
[M]- 309.11928858 175.8
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.