CID 66066343

{1-[(4-methylphenyl)sulfanyl]cyclopentyl}methanamine

Structural Information

Molecular Formula
C13H19NS
SMILES
CC1=CC=C(C=C1)SC2(CCCC2)CN
InChI
InChI=1S/C13H19NS/c1-11-4-6-12(7-5-11)15-13(10-14)8-2-3-9-13/h4-7H,2-3,8-10,14H2,1H3
InChIKey
WIQHRTCQIDULMI-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)sulfanylcyclopentyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.12383 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.13111 149.9
[M+Na]+ 244.11305 156.5
[M-H]- 220.11655 156.0
[M+NH4]+ 239.15765 172.2
[M+K]+ 260.08699 152.4
[M+H-H2O]+ 204.12109 144.1
[M+HCOO]- 266.12203 167.9
[M+CH3COO]- 280.13768 188.2
[M+Na-2H]- 242.09850 151.1
[M]+ 221.12328 148.1
[M]- 221.12438 148.1
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

No patent data available for this compound.