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]+ 252.141656 159.1
[M+Na]+ 274.123598 164.6
[M-H]- 250.127104 162.2
[M+NH4]+ 269.168203 176.7
[M+K]+ 290.097538 160.6
[M+H-H2O]+ 234.131640 152.2
[M+HCOO]- 296.132581 177.0
[M+CH3COO]- 310.148231 197.4
[M+Na-2H]- 272.109046 160.0
[M]+ 251.13383142 162.6
[M]- 251.13492858 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.