CID 10360447

155863-33-5

Structural Information

Molecular Formula
C16H15NO4S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCCOC2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C16H15NO4S2/c1-13-2-8-16(9-3-13)23(18,19)21-11-10-20-15-6-4-14(5-7-15)17-12-22/h2-9H,10-11H2,1H3
InChIKey
LILJDLJORCAIDG-UHFFFAOYSA-N
Compound name
2-(4-isothiocyanatophenoxy)ethyl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.04425 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.05153 178.2
[M+Na]+ 372.03347 190.0
[M+NH4]+ 367.07807 185.1
[M+K]+ 388.00741 179.4
[M-H]- 348.03697 181.6
[M+Na-2H]- 370.01892 185.3
[M]+ 349.04370 181.8
[M]- 349.04480 181.8
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.