CID 74933567

Ns00038745

Structural Information

Molecular Formula
C11H19NO4S
SMILES
CCCC(=O)N(C(CS)C(=O)O)C(=O)CCC
InChI
InChI=1S/C11H19NO4S/c1-3-5-9(13)12(10(14)6-4-2)8(7-17)11(15)16/h8,17H,3-7H2,1-2H3,(H,15,16)
InChIKey
FQEGSJAFMDXDSU-UHFFFAOYSA-N
Compound name
2-[di(butanoyl)amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.1035 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.110776 161.7
[M+Na]+ 284.092718 165.1
[M-H]- 260.096224 161.2
[M+NH4]+ 279.137323 178.0
[M+K]+ 300.066658 164.9
[M+H-H2O]+ 244.100760 155.4
[M+HCOO]- 306.101701 175.6
[M+CH3COO]- 320.117351 199.1
[M+Na-2H]- 282.078166 157.7
[M]+ 261.10295142 166.4
[M]- 261.10404858 166.4
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.