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]+ 310.12602 174.2
[M+Na]+ 332.10796 181.4
[M-H]- 308.11146 180.3
[M+NH4]+ 327.15256 191.0
[M+K]+ 348.08190 175.6
[M+H-H2O]+ 292.11600 166.8
[M+HCOO]- 354.11694 188.5
[M+CH3COO]- 368.13259 184.9
[M+Na-2H]- 330.09341 172.6
[M]+ 309.11819 175.8
[M]- 309.11929 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.