CID 135440328

2-(4-(4-bromophenyl)-1,3-thiazol-2(3h)-ylidene)-4-chloro-3-oxobutanenitrile

Structural Information

Molecular Formula
C13H8BrClN2OS
SMILES
C1=CC(=CC=C1C2=CSC(=N2)/C(=C(/CCl)\O)/C#N)Br
InChI
InChI=1S/C13H8BrClN2OS/c14-9-3-1-8(2-4-9)11-7-19-13(17-11)10(6-16)12(18)5-15/h1-4,7,18H,5H2/b12-10-
InChIKey
OICKOUGERIWOGJ-BENRWUELSA-N
Compound name
(Z)-2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-chloro-3-hydroxybut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.9229 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.93018 168.4
[M+Na]+ 376.91212 183.5
[M-H]- 352.91562 173.8
[M+NH4]+ 371.95672 184.9
[M+K]+ 392.88606 168.3
[M+H-H2O]+ 336.92016 161.8
[M+HCOO]- 398.92110 177.8
[M+CH3COO]- 412.93675 180.1
[M+Na-2H]- 374.89757 168.7
[M]+ 353.92235 182.6
[M]- 353.92345 182.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.