CID 86162501

1-ethynyl-4-isothiocyanatobenzene

Structural Information

Molecular Formula
C9H5NS
SMILES
C#CC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H5NS/c1-2-8-3-5-9(6-4-8)10-7-11/h1,3-6H
InChIKey
LPBMGMWVULVCDA-UHFFFAOYSA-N
Compound name
1-ethynyl-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

159.01427 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.02155 136.9
[M+Na]+ 182.00349 148.5
[M-H]- 158.00699 141.4
[M+NH4]+ 177.04809 156.7
[M+K]+ 197.97743 143.9
[M+H-H2O]+ 142.01153 125.3
[M+HCOO]- 204.01247 153.2
[M+CH3COO]- 218.02812 188.0
[M+Na-2H]- 179.98894 140.5
[M]+ 159.01372 132.9
[M]- 159.01482 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe