CID 165730594

2167801-44-5

Structural Information

Molecular Formula
C11H19NO4S
SMILES
CC(C)(C)OC(=O)N1CCSCC(C1)C(=O)O
InChI
InChI=1S/C11H19NO4S/c1-11(2,3)16-10(15)12-4-5-17-7-8(6-12)9(13)14/h8H,4-7H2,1-3H3,(H,13,14)
InChIKey
OMSNPTPEXCXEBP-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-thiazepane-6-carboxylic 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]+ 262.11078 154.2
[M+Na]+ 284.09272 156.0
[M-H]- 260.09622 155.3
[M+NH4]+ 279.13732 168.0
[M+K]+ 300.06666 160.2
[M+H-H2O]+ 244.10076 148.2
[M+HCOO]- 306.10170 163.2
[M+CH3COO]- 320.11735 191.2
[M+Na-2H]- 282.07817 153.1
[M]+ 261.10295 150.8
[M]- 261.10405 150.8
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.