CID 3042874

Brn 2759183

Structural Information

Molecular Formula
C22H37NOS
SMILES
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC2CCCC2)O
InChI
InChI=1S/C22H37NOS/c1-3-4-5-6-7-10-17-23-18(2)22(24)19-13-15-21(16-14-19)25-20-11-8-9-12-20/h13-16,18,20,22-24H,3-12,17H2,1-2H3
InChIKey
ZZRWKEYEGWQPPQ-UHFFFAOYSA-N
Compound name
1-(4-cyclopentylsulfanylphenyl)-2-(octylamino)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

363.25958 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.26686 194.0
[M+Na]+ 386.24880 194.3
[M-H]- 362.25230 197.1
[M+NH4]+ 381.29340 207.6
[M+K]+ 402.22274 188.9
[M+H-H2O]+ 346.25684 186.0
[M+HCOO]- 408.25778 206.1
[M+CH3COO]- 422.27343 217.2
[M+Na-2H]- 384.23425 187.9
[M]+ 363.25903 194.2
[M]- 363.26013 194.2
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