CID 3033103

54954-61-9

Structural Information

Molecular Formula
C8H12N2O4S2
SMILES
CC(C(=O)O)NC(=S)C(=S)NC(C)C(=O)O
InChI
InChI=1S/C8H12N2O4S2/c1-3(7(11)12)9-5(15)6(16)10-4(2)8(13)14/h3-4H,1-2H3,(H,9,15)(H,10,16)(H,11,12)(H,13,14)
InChIKey
HHWMJTSTCLXGFW-UHFFFAOYSA-N
Compound name
2-[[2-(1-carboxyethylamino)-2-sulfanylideneethanethioyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.02383 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.031106 157.4
[M+Na]+ 287.013048 159.2
[M-H]- 263.016554 153.4
[M+NH4]+ 282.057653 171.1
[M+K]+ 302.986988 156.0
[M+H-H2O]+ 247.021090 150.9
[M+HCOO]- 309.022031 162.8
[M+CH3COO]- 323.037681 194.8
[M+Na-2H]- 284.998496 152.2
[M]+ 264.02328142 155.3
[M]- 264.02437858 155.3
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.