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]+ 282.97612 174.2
[M+Na]+ 304.95806 187.3
[M-H]- 280.96156 179.4
[M+NH4]+ 300.00266 191.8
[M+K]+ 320.93200 180.9
[M+H-H2O]+ 264.96610 162.5
[M+HCOO]- 326.96704 180.3
[M+CH3COO]- 340.98269 184.6
[M+Na-2H]- 302.94351 170.3
[M]+ 281.96829 173.7
[M]- 281.96939 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.