CID 228024

13551-09-2

Structural Information

Molecular Formula
C8H16N6O4S2
SMILES
C(C(C(=O)O)N=C(N)N)SSCC(C(=O)O)N=C(N)N
InChI
InChI=1S/C8H16N6O4S2/c9-7(10)13-3(5(15)16)1-19-20-2-4(6(17)18)14-8(11)12/h3-4H,1-2H2,(H,15,16)(H,17,18)(H4,9,10,13)(H4,11,12,14)
InChIKey
SJDFZAUTVZNQJD-UHFFFAOYSA-N
Compound name
3-[[2-carboxy-2-(diaminomethylideneamino)ethyl]disulfanyl]-2-(diaminomethylideneamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.06744 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07472 166.0
[M+Na]+ 347.05666 164.8
[M-H]- 323.06016 161.8
[M+NH4]+ 342.10126 175.5
[M+K]+ 363.03060 162.3
[M+H-H2O]+ 307.06470 156.3
[M+HCOO]- 369.06564 175.2
[M+CH3COO]- 383.08129 219.8
[M+Na-2H]- 345.04211 161.1
[M]+ 324.06689 160.0
[M]- 324.06799 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.