CID 2330514

[(4-amino-3-ethyl-5-methylphenyl)sulfanyl]formonitrile

Structural Information

Molecular Formula
C10H12N2S
SMILES
CCC1=C(C(=CC(=C1)SC#N)C)N
InChI
InChI=1S/C10H12N2S/c1-3-8-5-9(13-6-11)4-7(2)10(8)12/h4-5H,3,12H2,1-2H3
InChIKey
ARNYTCIHTIYQHE-UHFFFAOYSA-N
Compound name
(4-amino-3-ethyl-5-methylphenyl) thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

192.07211 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.07939 144.8
[M+Na]+ 215.06133 155.8
[M-H]- 191.06483 148.9
[M+NH4]+ 210.10593 163.3
[M+K]+ 231.03527 152.1
[M+H-H2O]+ 175.06937 132.9
[M+HCOO]- 237.07031 160.6
[M+CH3COO]- 251.08596 198.6
[M+Na-2H]- 213.04678 146.2
[M]+ 192.07156 141.4
[M]- 192.07266 141.4
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

No patent data available for this compound.