CID 26552

Brn 3018103

Structural Information

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

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.97505 190.0
[M+Na]+ 498.95699 197.3
[M-H]- 474.96049 201.5
[M+NH4]+ 494.00159 200.0
[M+K]+ 514.93093 181.5
[M+H-H2O]+ 458.96503 190.4
[M+HCOO]- 520.96597 206.8
[M+CH3COO]- 534.98162 219.8
[M+Na-2H]- 496.94244 197.7
[M]+ 475.96722 209.7
[M]- 475.96832 209.7
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.