CID 2761086

849035-89-8

Structural Information

Molecular Formula
C12H17N3O4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)N2CCCNCC2)[N+](=O)[O-]
InChI
InChI=1S/C12H17N3O4S/c1-20(18,19)10-3-4-11(12(9-10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChIKey
IYWJJBSLJUDUFN-UHFFFAOYSA-N
Compound name
1-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.09396 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10124 167.4
[M+Na]+ 322.08318 176.0
[M+NH4]+ 317.12778 172.3
[M+K]+ 338.05712 173.7
[M-H]- 298.08668 168.7
[M+Na-2H]- 320.06863 171.3
[M]+ 299.09341 169.1
[M]- 299.09451 169.1
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.