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 183.8
[M+Na]+ 322.12362 192.0
[M-H]- 298.12712 188.2
[M+NH4]+ 317.16822 199.0
[M+K]+ 338.09756 185.7
[M+H-H2O]+ 282.13166 170.6
[M+HCOO]- 344.13260 195.7
[M+CH3COO]- 358.14825 208.5
[M+Na-2H]- 320.10907 182.7
[M]+ 299.13385 180.4
[M]- 299.13495 180.4
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