CID 3694032

Maybridge3_003651

Structural Information

Molecular Formula
C17H13ClN2O4S
SMILES
C1COC2=C(O1)C=CC(=C2)NC=C(C#N)S(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O4S/c18-12-1-4-14(5-2-12)25(21,22)15(10-19)11-20-13-3-6-16-17(9-13)24-8-7-23-16/h1-6,9,11,20H,7-8H2
InChIKey
JHXFGALEGJNTSF-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfonyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

376.02844 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.035716 192.8
[M+Na]+ 399.017658 203.0
[M-H]- 375.021164 199.8
[M+NH4]+ 394.062263 202.7
[M+K]+ 414.991598 197.4
[M+H-H2O]+ 359.025700 179.7
[M+HCOO]- 421.026641 199.2
[M+CH3COO]- 435.042291 221.4
[M+Na-2H]- 397.003106 196.8
[M]+ 376.02789142 191.3
[M]- 376.02898858 191.3
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

No patent data available for this compound.