CID 2761086

1-[4-(methylsulfonyl)-2-nitrophenyl]-1,4-diazepane

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 166.4
[M+Na]+ 322.08318 169.0
[M-H]- 298.08668 169.7
[M+NH4]+ 317.12778 176.3
[M+K]+ 338.05712 166.6
[M+H-H2O]+ 282.09122 162.1
[M+HCOO]- 344.09216 177.6
[M+CH3COO]- 358.10781 191.1
[M+Na-2H]- 320.06863 170.1
[M]+ 299.09341 158.5
[M]- 299.09451 158.5
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.