CID 83967153

1555902-65-2

Structural Information

Molecular Formula
C11H21NO4S
SMILES
CC(C)(C)OC(=O)NCCCSCCC(=O)O
InChI
InChI=1S/C11H21NO4S/c1-11(2,3)16-10(15)12-6-4-7-17-8-5-9(13)14/h4-8H2,1-3H3,(H,12,15)(H,13,14)
InChIKey
HIVGKEQMXBMKOR-UHFFFAOYSA-N
Compound name
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.11914 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.126416 163.0
[M+Na]+ 286.108358 166.9
[M-H]- 262.111864 161.1
[M+NH4]+ 281.152963 179.1
[M+K]+ 302.082298 165.3
[M+H-H2O]+ 246.116400 157.2
[M+HCOO]- 308.117341 176.9
[M+CH3COO]- 322.132991 194.4
[M+Na-2H]- 284.093806 162.8
[M]+ 263.11859142 167.7
[M]- 263.11968858 167.7
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.