CID 28703

17710-61-1

Structural Information

Molecular Formula
C13H9ClN2O3S
SMILES
C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)Cl)[N+](=O)[S-]
InChI
InChI=1S/C13H9ClN2O3S/c14-9-1-7-12(8-2-9)19-13(17)15-10-3-5-11(6-4-10)16(18)20/h1-8H,(H,15,17)
InChIKey
UAVLTVQQUWUYGL-UHFFFAOYSA-N
Compound name
[4-[(4-chlorophenoxy)carbonylamino]phenyl]-oxo-sulfidoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.00223 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.00951 164.4
[M+Na]+ 330.99145 170.9
[M-H]- 306.99495 171.0
[M+NH4]+ 326.03605 179.1
[M+K]+ 346.96539 161.3
[M+H-H2O]+ 290.99949 162.3
[M+HCOO]- 353.00043 180.5
[M+CH3COO]- 367.01608 195.5
[M+Na-2H]- 328.97690 168.7
[M]+ 308.00168 165.6
[M]- 308.00278 165.6
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.