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

6
Patents

191.04048 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.047756 144.4
[M+Na]+ 214.029698 154.8
[M-H]- 190.033204 148.6
[M+NH4]+ 209.074303 162.9
[M+K]+ 230.003638 151.5
[M+H-H2O]+ 174.037740 132.4
[M+HCOO]- 236.038681 159.6
[M+CH3COO]- 250.054331 194.6
[M+Na-2H]- 212.015146 146.7
[M]+ 191.03993142 142.2
[M]- 191.04102858 142.2
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