CID 120858

1156-12-3

Structural Information

Molecular Formula
C18H21NOS
SMILES
CCN(CC)CC#CC(C1=CC=CC=C1)(C2=CC=CS2)O
InChI
InChI=1S/C18H21NOS/c1-3-19(4-2)14-9-13-18(20,17-12-8-15-21-17)16-10-6-5-7-11-16/h5-8,10-12,15,20H,3-4,14H2,1-2H3
InChIKey
SXVKTKWFUYPPRC-UHFFFAOYSA-N
Compound name
4-(diethylamino)-1-phenyl-1-thiophen-2-ylbut-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1344 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14168 168.9
[M+Na]+ 322.12362 179.1
[M+NH4]+ 317.16822 173.7
[M+K]+ 338.09756 169.0
[M-H]- 298.12712 164.4
[M+Na-2H]- 320.10907 172.7
[M]+ 299.13385 168.7
[M]- 299.13495 168.7
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

patents stripe