CID 14895

Dinsed

Structural Information

Molecular Formula
C14H14N4O8S2
SMILES
C1=CC(=CC(=C1)S(=O)(=O)NCCNS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H14N4O8S2/c19-17(20)11-3-1-5-13(9-11)27(23,24)15-7-8-16-28(25,26)14-6-2-4-12(10-14)18(21)22/h1-6,9-10,15-16H,7-8H2
InChIKey
MMDWBZHWHFGVHF-UHFFFAOYSA-N
Compound name
3-nitro-N-[2-[(3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

86
Patents

430.0253 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.032576 187.9
[M+Na]+ 453.014518 188.4
[M-H]- 429.018024 192.5
[M+NH4]+ 448.059123 193.2
[M+K]+ 468.988458 174.9
[M+H-H2O]+ 413.022560 186.6
[M+HCOO]- 475.023501 201.8
[M+CH3COO]- 489.039151 210.0
[M+Na-2H]- 450.999966 200.5
[M]+ 430.02475142 184.2
[M]- 430.02584858 184.2
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