CID 2761089

849035-93-4

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)NCCN)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4S/c1-17(15,16)7-2-3-8(11-5-4-10)9(6-7)12(13)14/h2-3,6,11H,4-5,10H2,1H3
InChIKey
ZGBKVAJKDAKXKZ-UHFFFAOYSA-N
Compound name
N'-(4-methylsulfonyl-2-nitrophenyl)ethane-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06268 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 151.0
[M+Na]+ 282.05190 160.3
[M+NH4]+ 277.09650 157.0
[M+K]+ 298.02584 157.4
[M-H]- 258.05540 153.0
[M+Na-2H]- 280.03735 155.2
[M]+ 259.06213 152.8
[M]- 259.06323 152.8
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

No patent data available for this compound.