CID 135440082

2-[4-(adamantan-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile

Structural Information

Molecular Formula
C17H19ClN2OS
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CSC(=N4)/C(=C(/CCl)\O)/C#N
InChI
InChI=1S/C17H19ClN2OS/c18-7-14(21)13(8-19)16-20-15(9-22-16)17-4-10-1-11(5-17)3-12(2-10)6-17/h9-12,21H,1-7H2/b14-13-
InChIKey
BPFCPWDLLKXSKR-YPKPFQOOSA-N
Compound name
(Z)-2-[4-(1-adamantyl)-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

334.09067 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.097946 182.0
[M+Na]+ 357.079888 189.9
[M-H]- 333.083394 178.8
[M+NH4]+ 352.124493 202.3
[M+K]+ 373.053828 177.9
[M+H-H2O]+ 317.087930 172.6
[M+HCOO]- 379.088871 176.7
[M+CH3COO]- 393.104521 187.9
[M+Na-2H]- 355.065336 185.9
[M]+ 334.09012142 180.9
[M]- 334.09121858 180.9
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.