CID 217444

38914-81-7

Structural Information

Molecular Formula
C13H21NOS
SMILES
COC1=CC=C(C=C1)CCCCNCCS
InChI
InChI=1S/C13H21NOS/c1-15-13-7-5-12(6-8-13)4-2-3-9-14-10-11-16/h5-8,14,16H,2-4,9-11H2,1H3
InChIKey
LTJCCGLUXRQJTL-UHFFFAOYSA-N
Compound name
2-[4-(4-methoxyphenyl)butylamino]ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.13438 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.14166 154.6
[M+Na]+ 262.12360 160.5
[M-H]- 238.12710 157.8
[M+NH4]+ 257.16820 172.8
[M+K]+ 278.09754 156.9
[M+H-H2O]+ 222.13164 147.7
[M+HCOO]- 284.13258 173.8
[M+CH3COO]- 298.14823 195.1
[M+Na-2H]- 260.10905 157.2
[M]+ 239.13383 159.1
[M]- 239.13493 159.2
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

No patent data available for this compound.