CID 71003

Ethyl 4-isothiocyanatobenzoate

Structural Information

Molecular Formula
C10H9NO2S
SMILES
CCOC(=O)C1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C10H9NO2S/c1-2-13-10(12)8-3-5-9(6-4-8)11-7-14/h3-6H,2H2,1H3
InChIKey
MLOJHUCMCKBDLV-UHFFFAOYSA-N
Compound name
ethyl 4-isothiocyanatobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

134
Patents

207.0354 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 142.6
[M+Na]+ 230.02462 150.9
[M-H]- 206.02812 148.0
[M+NH4]+ 225.06922 162.6
[M+K]+ 245.99856 148.1
[M+H-H2O]+ 190.03266 136.2
[M+HCOO]- 252.03360 164.0
[M+CH3COO]- 266.04925 187.6
[M+Na-2H]- 228.01007 146.0
[M]+ 207.03485 146.5
[M]- 207.03595 146.5
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