CID 5099796

3-isothiocyanatophenyl benzoate

Structural Information

Molecular Formula
C14H9NO2S
SMILES
C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)N=C=S
InChI
InChI=1S/C14H9NO2S/c16-14(11-5-2-1-3-6-11)17-13-8-4-7-12(9-13)15-10-18/h1-9H
InChIKey
YPRUUTYWPBBBGA-UHFFFAOYSA-N
Compound name
(3-isothiocyanatophenyl) benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.0354 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04268 155.3
[M+Na]+ 278.02462 163.4
[M-H]- 254.02812 163.7
[M+NH4]+ 273.06922 172.9
[M+K]+ 293.99856 159.0
[M+H-H2O]+ 238.03266 147.6
[M+HCOO]- 300.03360 177.1
[M+CH3COO]- 314.04925 195.4
[M+Na-2H]- 276.01007 159.4
[M]+ 255.03485 158.1
[M]- 255.03595 158.1
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.