CID 2799764

219793-45-0

Structural Information

Molecular Formula
C19H12ClNO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC(=C(C=C2)[N+](=O)[O-])OC(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H12ClNO6S/c20-14-8-6-13(7-9-14)19(22)27-18-12-16(10-11-17(18)21(23)24)28(25,26)15-4-2-1-3-5-15/h1-12H
InChIKey
WNDWKKPBLAKXMI-UHFFFAOYSA-N
Compound name
[5-(benzenesulfonyl)-2-nitrophenyl] 4-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

875
Patents

417.0074 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.01468 192.3
[M+Na]+ 439.99662 198.6
[M-H]- 416.00012 202.2
[M+NH4]+ 435.04122 201.8
[M+K]+ 455.97056 189.4
[M+H-H2O]+ 400.00466 188.3
[M+HCOO]- 462.00560 206.0
[M+CH3COO]- 476.02125 211.4
[M+Na-2H]- 437.98207 197.2
[M]+ 417.00685 196.4
[M]- 417.00795 196.4
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