CID 3065706

2h-azepin-2-one, hexahydro-1-(4-(heptylthio)butyl)-

Structural Information

Molecular Formula
C17H33NOS
SMILES
CCCCCCCSCCCCN1CCCCCC1=O
InChI
InChI=1S/C17H33NOS/c1-2-3-4-5-10-15-20-16-11-9-14-18-13-8-6-7-12-17(18)19/h2-16H2,1H3
InChIKey
KELJCSWPBKTQDQ-UHFFFAOYSA-N
Compound name
1-(4-heptylsulfanylbutyl)azepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.22827 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.23555 171.1
[M+Na]+ 322.21749 170.9
[M-H]- 298.22099 171.9
[M+NH4]+ 317.26209 184.1
[M+K]+ 338.19143 171.4
[M+H-H2O]+ 282.22553 163.1
[M+HCOO]- 344.22647 181.9
[M+CH3COO]- 358.24212 205.6
[M+Na-2H]- 320.20294 168.0
[M]+ 299.22772 169.7
[M]- 299.22882 169.7
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.