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 173.3
[M+Na]+ 373.04986 176.2
[M-H]- 349.05336 173.9
[M+NH4]+ 368.09446 184.1
[M+K]+ 389.02380 166.8
[M+H-H2O]+ 333.05790 169.8
[M+HCOO]- 395.05884 185.5
[M+CH3COO]- 409.07449 200.0
[M+Na-2H]- 371.03531 178.3
[M]+ 350.06009 175.4
[M]- 350.06119 175.4
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

patents stripe