CID 66236

79-88-9

Structural Information

Molecular Formula
C13H12N2O4S
SMILES
CC1=C(C=C(C=C1)[N+](=O)[O-])S(=O)(=O)NC2=CC=CC=C2
InChI
InChI=1S/C13H12N2O4S/c1-10-7-8-12(15(16)17)9-13(10)20(18,19)14-11-5-3-2-4-6-11/h2-9,14H,1H3
InChIKey
YBHDHKAUAAYLDS-UHFFFAOYSA-N
Compound name
2-methyl-5-nitro-N-phenylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

292.0518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.05908 160.9
[M+Na]+ 315.04102 167.5
[M-H]- 291.04452 167.9
[M+NH4]+ 310.08562 175.1
[M+K]+ 331.01496 159.2
[M+H-H2O]+ 275.04906 157.7
[M+HCOO]- 337.05000 181.4
[M+CH3COO]- 351.06565 193.9
[M+Na-2H]- 313.02647 168.3
[M]+ 292.05125 160.8
[M]- 292.05235 160.8
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