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]+ 265.03111 157.4
[M+Na]+ 287.01305 159.2
[M-H]- 263.01655 153.4
[M+NH4]+ 282.05765 171.1
[M+K]+ 302.98699 156.0
[M+H-H2O]+ 247.02109 150.9
[M+HCOO]- 309.02203 162.8
[M+CH3COO]- 323.03768 194.8
[M+Na-2H]- 284.99850 152.2
[M]+ 264.02328 155.3
[M]- 264.02438 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.