CID 80850

6409-51-4

Structural Information

Molecular Formula
C13H11ClN2O4S
SMILES
CN(C1=CC=CC=C1)S(=O)(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C13H11ClN2O4S/c1-15(10-5-3-2-4-6-10)21(19,20)11-7-8-12(14)13(9-11)16(17)18/h2-9H,1H3
InChIKey
ZRESUPFQMJFEHM-UHFFFAOYSA-N
Compound name
4-chloro-N-methyl-3-nitro-N-phenylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

326.01282 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.02010 167.9
[M+Na]+ 349.00204 174.9
[M-H]- 325.00554 176.2
[M+NH4]+ 344.04664 182.2
[M+K]+ 364.97598 166.8
[M+H-H2O]+ 309.01008 165.6
[M+HCOO]- 371.01102 184.3
[M+CH3COO]- 385.02667 200.9
[M+Na-2H]- 346.98749 174.1
[M]+ 326.01227 171.3
[M]- 326.01337 171.3
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

patents stripe