CID 3725513

4-[(4-isothiocyanatophenyl)sulfonyl]morpholine

Structural Information

Molecular Formula
C11H12N2O3S2
SMILES
C1COCCN1S(=O)(=O)C2=CC=C(C=C2)N=C=S
InChI
InChI=1S/C11H12N2O3S2/c14-18(15,13-5-7-16-8-6-13)11-3-1-10(2-4-11)12-9-17/h1-4H,5-8H2
InChIKey
UXOOJOCKROBTEH-UHFFFAOYSA-N
Compound name
4-(4-isothiocyanatophenyl)sulfonylmorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

284.02893 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.03621 160.6
[M+Na]+ 307.01815 167.7
[M-H]- 283.02165 167.0
[M+NH4]+ 302.06275 174.4
[M+K]+ 322.99209 163.7
[M+H-H2O]+ 267.02619 153.2
[M+HCOO]- 329.02713 171.6
[M+CH3COO]- 343.04278 196.4
[M+Na-2H]- 305.00360 164.4
[M]+ 284.02838 160.6
[M]- 284.02948 160.6
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