CID 23424490

1-ethoxy-3-isothiocyanatobenzene

Structural Information

Molecular Formula
C9H9NOS
SMILES
CCOC1=CC=CC(=C1)N=C=S
InChI
InChI=1S/C9H9NOS/c1-2-11-9-5-3-4-8(6-9)10-7-12/h3-6H,2H2,1H3
InChIKey
QETAUIVXAOCKML-UHFFFAOYSA-N
Compound name
1-ethoxy-3-isothiocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

179.04048 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 137.2
[M+Na]+ 202.02970 149.8
[M+NH4]+ 197.07430 146.5
[M+K]+ 218.00364 140.3
[M-H]- 178.03320 140.6
[M+Na-2H]- 200.01515 144.4
[M]+ 179.03993 140.4
[M]- 179.04103 140.4
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