CID 121553440

Methyl 1,4-thiazepane-6-carboxylate

Structural Information

Molecular Formula
C7H13NO2S
SMILES
COC(=O)C1CNCCSC1
InChI
InChI=1S/C7H13NO2S/c1-10-7(9)6-4-8-2-3-11-5-6/h6,8H,2-5H2,1H3
InChIKey
KEZNFFNOZOUUDS-UHFFFAOYSA-N
Compound name
methyl 1,4-thiazepane-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.0667 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07398 133.9
[M+Na]+ 198.05592 136.2
[M-H]- 174.05942 134.9
[M+NH4]+ 193.10052 150.6
[M+K]+ 214.02986 139.3
[M+H-H2O]+ 158.06396 127.7
[M+HCOO]- 220.06490 145.7
[M+CH3COO]- 234.08055 175.9
[M+Na-2H]- 196.04137 134.8
[M]+ 175.06615 127.7
[M]- 175.06725 127.7
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.