CID 165588275

Ammonium ({2-[(4-nitrophenyl)carbamoyl]ethyl}sulfanyl)sulfonate

Structural Information

Molecular Formula
C9H10N2O6S2
SMILES
C1=CC(=CC=C1NC(=O)CCSS(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H10N2O6S2/c12-9(5-6-18-19(15,16)17)10-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2,(H,10,12)(H,15,16,17)
InChIKey
MBPDBRVHLMMSCI-UHFFFAOYSA-N
Compound name
1-nitro-4-(3-sulfosulfanylpropanoylamino)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.99802 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.00530 160.2
[M+Na]+ 328.98724 164.4
[M-H]- 304.99074 161.4
[M+NH4]+ 324.03184 172.6
[M+K]+ 344.96118 155.7
[M+H-H2O]+ 288.99528 157.5
[M+HCOO]- 350.99622 172.4
[M+CH3COO]- 365.01187 190.2
[M+Na-2H]- 326.97269 165.4
[M]+ 305.99747 160.0
[M]- 305.99857 160.0
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.