CID 26598

Brn 3018113

Structural Information

Molecular Formula
C19H13ClN2O6S
SMILES
C1=CC(=CC=C1NC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H13ClN2O6S/c20-13-1-9-17(10-2-13)29(26,27)18-11-3-14(4-12-18)21-19(23)28-16-7-5-15(6-8-16)22(24)25/h1-12H,(H,21,23)
InChIKey
BVUMCXGZFLEPQU-UHFFFAOYSA-N
Compound name
(4-nitrophenyl) N-[4-(4-chlorophenyl)sulfonylphenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.01828 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.02556 195.0
[M+Na]+ 455.00750 200.3
[M-H]- 431.01100 204.6
[M+NH4]+ 450.05210 203.6
[M+K]+ 470.98144 191.1
[M+H-H2O]+ 415.01554 190.8
[M+HCOO]- 477.01648 209.7
[M+CH3COO]- 491.03213 215.6
[M+Na-2H]- 452.99295 200.9
[M]+ 432.01773 198.3
[M]- 432.01883 198.3
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.