CID 294498

52077-96-0

Structural Information

Molecular Formula
C17H13N3O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C3=CC=CC=C32)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O6S/c1-11-6-8-12(9-7-11)27(25,26)18-17-14-5-3-2-4-13(14)15(19(21)22)10-16(17)20(23)24/h2-10,18H,1H3
InChIKey
JSEQBQKZIDGOBK-UHFFFAOYSA-N
Compound name
N-(2,4-dinitronaphthalen-1-yl)-4-methylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

387.05252 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.05980 180.8
[M+Na]+ 410.04174 194.4
[M+NH4]+ 405.08634 187.1
[M+K]+ 426.01568 191.9
[M-H]- 386.04524 186.9
[M+Na-2H]- 408.02719 188.0
[M]+ 387.05197 184.6
[M]- 387.05307 184.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe