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 179.0
[M+Na]+ 372.03347 187.0
[M-H]- 348.03697 186.6
[M+NH4]+ 367.07807 192.9
[M+K]+ 388.00741 181.0
[M+H-H2O]+ 332.04151 170.8
[M+HCOO]- 394.04245 194.4
[M+CH3COO]- 408.05810 210.5
[M+Na-2H]- 370.01892 182.0
[M]+ 349.04370 185.5
[M]- 349.04480 185.5
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

No patent data available for this compound.