CID 118982

36452-23-0

Structural Information

Molecular Formula
C12H15NOS
SMILES
C1CCC(=O)N(CC1)SC2=CC=CC=C2
InChI
InChI=1S/C12H15NOS/c14-12-9-5-2-6-10-13(12)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKey
HVIHQLGJOGGHSI-UHFFFAOYSA-N
Compound name
1-phenylsulfanylazepan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

9
Patents

221.08743 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.09471 147.8
[M+Na]+ 244.07665 151.5
[M-H]- 220.08015 153.2
[M+NH4]+ 239.12125 163.6
[M+K]+ 260.05059 152.5
[M+H-H2O]+ 204.08469 140.8
[M+HCOO]- 266.08563 161.9
[M+CH3COO]- 280.10128 158.4
[M+Na-2H]- 242.06210 149.3
[M]+ 221.08688 142.4
[M]- 221.08798 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe