CID 87355840

Assnac compound

Structural Information

Molecular Formula
C8H13NO3S2
SMILES
CC(=O)N(C(CSCC=C)C(=O)O)S
InChI
InChI=1S/C8H13NO3S2/c1-3-4-14-5-7(8(11)12)9(13)6(2)10/h3,7,13H,1,4-5H2,2H3,(H,11,12)
InChIKey
HVLBDPABYZXDMA-UHFFFAOYSA-N
Compound name
2-[acetyl(sulfanyl)amino]-3-prop-2-enylsulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

17
Patents

235.03369 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.04097 150.9
[M+Na]+ 258.02291 155.2
[M-H]- 234.02641 150.3
[M+NH4]+ 253.06751 168.1
[M+K]+ 273.99685 152.8
[M+H-H2O]+ 218.03095 144.6
[M+HCOO]- 280.03189 160.2
[M+CH3COO]- 294.04754 192.5
[M+Na-2H]- 256.00836 147.6
[M]+ 235.03314 154.1
[M]- 235.03424 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe