CID 3004920

Nsc662782

Structural Information

Molecular Formula
C7H13NS
SMILES
CC1CCCCNC1=S
InChI
InChI=1S/C7H13NS/c1-6-4-2-3-5-8-7(6)9/h6H,2-5H2,1H3,(H,8,9)
InChIKey
NIFBHLVKSMMCNH-UHFFFAOYSA-N
Compound name
3-methylazepane-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

143.07687 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 144.08415 127.0
[M+Na]+ 166.06609 130.6
[M-H]- 142.06959 128.4
[M+NH4]+ 161.11069 145.4
[M+K]+ 182.04003 132.2
[M+H-H2O]+ 126.07413 121.4
[M+HCOO]- 188.07507 139.3
[M+CH3COO]- 202.09072 173.0
[M+Na-2H]- 164.05154 128.1
[M]+ 143.07632 119.1
[M]- 143.07742 119.1
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

patents stripe