CID 3047117

N-hexyl-4-methoxybenzenecarbothioamide

Structural Information

Molecular Formula
C14H21NOS
SMILES
CCCCCCNC(=S)C1=CC=C(C=C1)OC
InChI
InChI=1S/C14H21NOS/c1-3-4-5-6-11-15-14(17)12-7-9-13(16-2)10-8-12/h7-10H,3-6,11H2,1-2H3,(H,15,17)
InChIKey
NRMVZNGWHZABDI-UHFFFAOYSA-N
Compound name
N-hexyl-4-methoxybenzenecarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.13438 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.14166 159.1
[M+Na]+ 274.12360 164.6
[M-H]- 250.12710 162.2
[M+NH4]+ 269.16820 176.7
[M+K]+ 290.09754 160.6
[M+H-H2O]+ 234.13164 152.2
[M+HCOO]- 296.13258 177.0
[M+CH3COO]- 310.14823 197.4
[M+Na-2H]- 272.10905 160.0
[M]+ 251.13383 162.6
[M]- 251.13493 162.6
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.