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]+ 335.09795 175.5
[M+Na]+ 357.07989 184.0
[M+NH4]+ 352.12449 183.7
[M+K]+ 373.05383 171.7
[M-H]- 333.08339 167.1
[M+Na-2H]- 355.06534 171.0
[M]+ 334.09012 174.2
[M]- 334.09122 174.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.