CID 2761089

N-(2-aminoethyl)-n-[4-(methylsulfonyl)-2-nitrophenyl]amine

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]+ 260.069956 150.7
[M+Na]+ 282.051898 156.9
[M-H]- 258.055404 154.0
[M+NH4]+ 277.096503 166.1
[M+K]+ 298.025838 149.4
[M+H-H2O]+ 242.059940 148.4
[M+HCOO]- 304.060881 171.2
[M+CH3COO]- 318.076531 190.2
[M+Na-2H]- 280.037346 157.1
[M]+ 259.06213142 149.8
[M]- 259.06322858 149.8
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.