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]+ 222.131106 149.9
[M+Na]+ 244.113048 156.5
[M-H]- 220.116554 156.0
[M+NH4]+ 239.157653 172.2
[M+K]+ 260.086988 152.4
[M+H-H2O]+ 204.121090 144.1
[M+HCOO]- 266.122031 167.9
[M+CH3COO]- 280.137681 188.2
[M+Na-2H]- 242.098496 151.1
[M]+ 221.12328142 148.1
[M]- 221.12437858 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.