CID 2806530

6097-27-4

Structural Information

Molecular Formula
C10H9NOS
SMILES
CC1=CC=C(C=C1)C(=O)CSC#N
InChI
InChI=1S/C10H9NOS/c1-8-2-4-9(5-3-8)10(12)6-13-7-11/h2-5H,6H2,1H3
InChIKey
DNOVVJFVCQZBBL-UHFFFAOYSA-N
Compound name
[2-(4-methylphenyl)-2-oxoethyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

191.04048 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.04776 136.9
[M+Na]+ 214.02970 148.8
[M+NH4]+ 209.07430 142.4
[M+K]+ 230.00364 137.8
[M-H]- 190.03320 132.0
[M+Na-2H]- 212.01515 140.9
[M]+ 191.03993 136.8
[M]- 191.04103 136.8
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