CID 135600429

4-chloro-3-oxo-2-[4-(thiophen-2-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]butanenitrile

Structural Information

Molecular Formula
C11H7ClN2OS2
SMILES
C1=CSC(=C1)C2=CSC(=N2)/C(=C(/CCl)\O)/C#N
InChI
InChI=1S/C11H7ClN2OS2/c12-4-9(15)7(5-13)11-14-8(6-17-11)10-2-1-3-16-10/h1-3,6,15H,4H2/b9-7-
InChIKey
PSSXBQCNFTVOBA-CLFYSBASSA-N
Compound name
(Z)-4-chloro-3-hydroxy-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.96884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.976116 174.2
[M+Na]+ 304.958058 187.3
[M-H]- 280.961564 179.4
[M+NH4]+ 300.002663 191.8
[M+K]+ 320.931998 180.9
[M+H-H2O]+ 264.966100 162.5
[M+HCOO]- 326.967041 180.3
[M+CH3COO]- 340.982691 184.6
[M+Na-2H]- 302.943506 170.3
[M]+ 281.96829142 173.7
[M]- 281.96938858 173.7
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.