CID 20109717

(2-isothiocyanatoethoxy)benzene

Structural Information

Molecular Formula
C9H9NOS
SMILES
C1=CC=C(C=C1)OCCN=C=S
InChI
InChI=1S/C9H9NOS/c12-8-10-6-7-11-9-4-2-1-3-5-9/h1-5H,6-7H2
InChIKey
KRIAMAFOHBDCTM-UHFFFAOYSA-N
Compound name
2-isothiocyanatoethoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

179.04048 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 135.4
[M+Na]+ 202.02970 143.2
[M-H]- 178.03320 140.5
[M+NH4]+ 197.07430 156.3
[M+K]+ 218.00364 140.4
[M+H-H2O]+ 162.03774 129.0
[M+HCOO]- 224.03868 157.8
[M+CH3COO]- 238.05433 182.3
[M+Na-2H]- 200.01515 141.0
[M]+ 179.03993 138.5
[M]- 179.04103 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.