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]+ 260.06996 150.7
[M+Na]+ 282.05190 156.9
[M-H]- 258.05540 154.0
[M+NH4]+ 277.09650 166.1
[M+K]+ 298.02584 149.4
[M+H-H2O]+ 242.05994 148.4
[M+HCOO]- 304.06088 171.2
[M+CH3COO]- 318.07653 190.2
[M+Na-2H]- 280.03735 157.1
[M]+ 259.06213 149.8
[M]- 259.06323 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.