CID 3682811

4-(4-chloro-3-isothiocyanatobenzenesulfonyl)morpholine

Structural Information

Molecular Formula
C11H11ClN2O3S2
SMILES
C1COCCN1S(=O)(=O)C2=CC(=C(C=C2)Cl)N=C=S
InChI
InChI=1S/C11H11ClN2O3S2/c12-10-2-1-9(7-11(10)13-8-18)19(15,16)14-3-5-17-6-4-14/h1-2,7H,3-6H2
InChIKey
PVHQOLROQSEBDV-UHFFFAOYSA-N
Compound name
4-(4-chloro-3-isothiocyanatophenyl)sulfonylmorpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.98996 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.99724 166.9
[M+Na]+ 340.97918 175.0
[M-H]- 316.98268 173.8
[M+NH4]+ 336.02378 180.4
[M+K]+ 356.95312 169.9
[M+H-H2O]+ 300.98722 160.4
[M+HCOO]- 362.98816 173.2
[M+CH3COO]- 377.00381 201.2
[M+Na-2H]- 338.96463 169.6
[M]+ 317.98941 169.1
[M]- 317.99051 169.1
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.