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]+ 180.047756 135.4
[M+Na]+ 202.029698 143.2
[M-H]- 178.033204 140.5
[M+NH4]+ 197.074303 156.3
[M+K]+ 218.003638 140.4
[M+H-H2O]+ 162.037740 129.0
[M+HCOO]- 224.038681 157.8
[M+CH3COO]- 238.054331 182.3
[M+Na-2H]- 200.015146 141.0
[M]+ 179.03993142 138.5
[M]- 179.04102858 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

patents stripe