CID 140438

4-ethylphenyl isothiocyanate

Structural Information

Molecular Formula
C9H9NS
SMILES
CCC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C9H9NS/c1-2-8-3-5-9(6-4-8)10-7-11/h3-6H,2H2,1H3
InChIKey
XXLWCGRHJFEMQH-UHFFFAOYSA-N
Compound name
1-ethyl-4-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

163.04558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.052856 131.1
[M+Na]+ 186.034798 140.0
[M-H]- 162.038304 136.7
[M+NH4]+ 181.079403 153.1
[M+K]+ 202.008738 136.7
[M+H-H2O]+ 146.042840 125.2
[M+HCOO]- 208.043781 153.2
[M+CH3COO]- 222.059431 181.4
[M+Na-2H]- 184.020246 136.1
[M]+ 163.04503142 133.2
[M]- 163.04612858 133.2
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