CID 6481545

2-benzoxazoleethanethioamide, n-butyl-a-cyano-

Structural Information

Molecular Formula
C14H15N3OS
SMILES
CCCCNC(=S)C(C#N)C1=NC2=CC=CC=C2O1
InChI
InChI=1S/C14H15N3OS/c1-2-3-8-16-14(19)10(9-15)13-17-11-6-4-5-7-12(11)18-13/h4-7,10H,2-3,8H2,1H3,(H,16,19)
InChIKey
PJMQUKIXELXRBM-UHFFFAOYSA-N
Compound name
2-(1,3-benzoxazol-2-yl)-N-butyl-2-cyanoethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.0936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10088 168.7
[M+Na]+ 296.08282 178.9
[M-H]- 272.08632 171.9
[M+NH4]+ 291.12742 183.8
[M+K]+ 312.05676 174.6
[M+H-H2O]+ 256.09086 154.8
[M+HCOO]- 318.09180 182.3
[M+CH3COO]- 332.10745 209.5
[M+Na-2H]- 294.06827 170.4
[M]+ 273.09305 168.0
[M]- 273.09415 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.