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]+ 262.110776 154.2
[M+Na]+ 284.092718 156.0
[M-H]- 260.096224 155.3
[M+NH4]+ 279.137323 168.0
[M+K]+ 300.066658 160.2
[M+H-H2O]+ 244.100760 148.2
[M+HCOO]- 306.101701 163.2
[M+CH3COO]- 320.117351 191.2
[M+Na-2H]- 282.078166 153.1
[M]+ 261.10295142 150.8
[M]- 261.10404858 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.