CID 218169

40283-94-1

Structural Information

Molecular Formula
C11H16N2O4S2
SMILES
COC1=CC=C(C=C1)CCN=C(CSS(=O)(=O)O)N
InChI
InChI=1S/C11H16N2O4S2/c1-17-10-4-2-9(3-5-10)6-7-13-11(12)8-18-19(14,15)16/h2-5H,6-8H2,1H3,(H2,12,13)(H,14,15,16)
InChIKey
VPTIXDOSBAIVCW-UHFFFAOYSA-N
Compound name
1-[2-[(1-amino-2-sulfosulfanylethylidene)amino]ethyl]-4-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.05515 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.06243 165.7
[M+Na]+ 327.04437 171.1
[M-H]- 303.04787 167.7
[M+NH4]+ 322.08897 179.8
[M+K]+ 343.01831 166.2
[M+H-H2O]+ 287.05241 158.3
[M+HCOO]- 349.05335 178.3
[M+CH3COO]- 363.06900 202.4
[M+Na-2H]- 325.02982 167.3
[M]+ 304.05460 168.9
[M]- 304.05570 168.9
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.