CID 165455516

Sodium {1-[(tert-butoxy)carbonyl]azepan-4-yl}methanesulfinate

Structural Information

Molecular Formula
C12H23NO4S
SMILES
CC(C)(C)OC(=O)N1CCCC(CC1)CS(=O)O
InChI
InChI=1S/C12H23NO4S/c1-12(2,3)17-11(14)13-7-4-5-10(6-8-13)9-18(15)16/h10H,4-9H2,1-3H3,(H,15,16)
InChIKey
NPXNTFFMKNLECW-UHFFFAOYSA-N
Compound name
[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.13477 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14205 158.9
[M+Na]+ 300.12399 160.2
[M-H]- 276.12749 159.8
[M+NH4]+ 295.16859 172.0
[M+K]+ 316.09793 164.1
[M+H-H2O]+ 260.13203 152.6
[M+HCOO]- 322.13297 167.5
[M+CH3COO]- 336.14862 194.1
[M+Na-2H]- 298.10944 157.2
[M]+ 277.13422 155.8
[M]- 277.13532 155.8
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.