CID 26624

Brn 3018088

Structural Information

Molecular Formula
C19H13BrN2O6S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])OC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C19H13BrN2O6S/c20-13-5-9-15(10-6-13)29(26,27)16-11-7-14(8-12-16)21-19(23)28-18-4-2-1-3-17(18)22(24)25/h1-12H,(H,21,23)
InChIKey
IWFGNZKJMOAWLS-UHFFFAOYSA-N
Compound name
(2-nitrophenyl) N-[4-(4-bromophenyl)sulfonylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.96777 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.97505 180.9
[M+Na]+ 498.95699 184.8
[M+NH4]+ 494.00159 183.5
[M+K]+ 514.93093 186.5
[M-H]- 474.96049 184.8
[M+Na-2H]- 496.94244 187.3
[M]+ 475.96722 181.7
[M]- 475.96832 181.7
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.