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 182.0
[M+Na]+ 357.07989 189.9
[M-H]- 333.08339 178.8
[M+NH4]+ 352.12449 202.3
[M+K]+ 373.05383 177.9
[M+H-H2O]+ 317.08793 172.6
[M+HCOO]- 379.08887 176.7
[M+CH3COO]- 393.10452 187.9
[M+Na-2H]- 355.06534 185.9
[M]+ 334.09012 180.9
[M]- 334.09122 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.