CID 210266

Brn 2168205

Structural Information

Molecular Formula
C12H18N2O6S2
SMILES
C1=CC(=CC=C1[N+](=O)[O-])OCCCCNCCSS(=O)(=O)O
InChI
InChI=1S/C12H18N2O6S2/c15-14(16)11-3-5-12(6-4-11)20-9-2-1-7-13-8-10-21-22(17,18)19/h3-6,13H,1-2,7-10H2,(H,17,18,19)
InChIKey
ZCVXRVZBAKZWMU-UHFFFAOYSA-N
Compound name
1-nitro-4-[4-(2-sulfosulfanylethylamino)butoxy]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.06064 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.06792 170.6
[M+Na]+ 373.04986 178.0
[M+NH4]+ 368.09446 175.4
[M+K]+ 389.02380 173.4
[M-H]- 349.05336 170.9
[M+Na-2H]- 371.03531 173.1
[M]+ 350.06009 172.1
[M]- 350.06119 172.1
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.